Standard Compound Records

Database Entry: cq_03341

2D-Structure

3D-Structure

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Basic Information

Name:Pyrrole-2-carboxylate
Synonyms:Pyrrole-2-carboxylate;1H-Pyrrole-2-carboxylic acid (9CI);2-Pyrrolecarboxylic acid;634-97-9;EINECS 211-221-9;Minalin;Minaline;NSC 48130;PYRROLE-2-CARBOXYLIC ACID;1H-pyrrole-2-carboxylic acid;1H-Pyrrole-2-carboxylate;2-Pyrrolecarboxylate;PCA;Pyrrole-2-carboxylicacid;Terminalin
Molecular Weight:111.0987
Formula:C5H5NO2
CAS:634-97-9
Isomeric SMILES:C1=CNC(=C1)C(=O)O
Canonical SMILES:C1=CNC(=C1)C(=O)O
InChI:InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
Experimental Water Solubility:
Predicted Water Solubility:585 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.85 [POMONA (1987)]
Predicted LogP(octanol-water):0.34 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C05942
PubChem SID:155790
PubChem CID:12473
ChemIDplus:000634979
CHEBI:36751
HMDB:|HMDB04230||HMDB03094|
PDB Component ID:|PYC|
MetaCyc ID:
UM-BBD ID:|c0881|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00469 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,9,411111.0N_AN_AN_A
2C3121211,13,522119.0N_AN_AN_A
3C39911,8,333123.5N_AN_AN_A
4C4131312,10,844123.0N_AN_AN_A
5C4101013,7,655159.5N_AN_AN_A
6N889,13,266N_AN_AN_AN_A
7O7710,177N_AN_AN_AN_A
8O661087N_AN_AN_AN_A
9H4411N_AN_A6.32N_AN_AN_A
10H5512N_AN_A6.98N_AN_AN_A
11H339N_AN_A7.23N_AN_AN_A
12H228N_AN_A11.3N_AN_AN_A
13H117N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:111.03202841
C13N14 Mass data:116.048802599
C12N15 Mass data:112.029063303
C13N15 Mass data:117.045837492

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 4 E6
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;um-bbd
Similar Structure:
Comments: