3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid

C12H10N2O2 — CID 134500411

IUPAC3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESN#Cc1ccccc1C1=CCN(C(=O)O)C1
InChIInChI=1S/C12H10N2O2/c13-7-9-3-1-2-4-11(9)10-5-6-14(8-10)12(15)16/h1-5H,6,8H2,(H,15,16)
InChIKeyLQFBVZLEIOGYJP-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.94
Rot. Bonds1

About 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid

3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 134500411) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID134500411
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESN#Cc1ccccc1C1=CCN(C(=O)O)C1
InChIInChI=1S/C12H10N2O2/c13-7-9-3-1-2-4-11(9)10-5-6-14(8-10)12(15)16/h1-5H,6,8H2,(H,15,16)
InChIKeyLQFBVZLEIOGYJP-UHFFFAOYSA-N
XLogP1.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
3-(2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 151683948
2-phenylbenzonitrile;urea
CID 162064762
2-(2-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 134499580
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
4-[2-(2-cyanophenyl)ethenyl]piperazine-1-carboxylic acid
CID 173124105
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
2-[1-[2-[4-chloro-3-(4-methylpiperazin-1-yl)phenoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
CID 15840067
2-(6-chlorocyclohexa-1,5-dien-1-yl)benzonitrile
CID 144960959
2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzonitrile
CID 51197764
2-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 111561000

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 134500411) is 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid is N#Cc1ccccc1C1=CCN(C(=O)O)C1.
What is the InChIKey of 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is LQFBVZLEIOGYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-7-9-3-1-2-4-11(9)10-5-6-14(8-10)12(15)16/h1-5H,6,8H2,(H,15,16).
What are the key properties of 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 134500411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).