4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid

C9H8N2O2 — CID 170799423

IUPAC4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
SMILESN#CCC=Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C9H8N2O2/c10-4-2-1-3-7-5-8(9(12)13)11-6-7/h1,3,5-6,11H,2H2,(H,12,13)
InChIKeyCJTFMBQVISUPMJ-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.64
Rot. Bonds3

About 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid

4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 170799423) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
PubChem CID170799423
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
SMILESN#CCC=Cc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C9H8N2O2/c10-4-2-1-3-7-5-8(9(12)13)11-6-7/h1,3,5-6,11H,2H2,(H,12,13)
InChIKeyCJTFMBQVISUPMJ-UHFFFAOYSA-N
XLogP1.64
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-5-(3-cyanoprop-1-enyl)benzoic acid
CID 170800124
4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid
CID 66954922
4-(3-cyanoprop-1-enyl)-2,6-dimethylbenzoic acid
CID 170800220
4-(3-cyanoprop-1-enyl)pyridine-2-carboxylic acid
CID 170799753
4-(3-cyanoprop-1-enyl)-2-fluorobenzoic acid
CID 170799929
4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 169480175
ethyl 4-(2-cyanoethenyl)-1H-pyrrole-2-carboxylate
CID 169484609
3-(3-cyanoprop-1-enyl)-4-hydroxybenzoic acid
CID 170800016
2-(3-cyanoprop-1-enyl)pyridine-4-carboxylic acid
CID 170799749
2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
CID 170799967
4-(3-cyanoprop-1-enyl)benzamide
CID 170799783
5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 170800668

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid (CID 170799423) is 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid is N#CCC=Cc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is CJTFMBQVISUPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-4-2-1-3-7-5-8(9(12)13)11-6-7/h1,3,5-6,11H,2H2,(H,12,13).
What are the key properties of 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid?
4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanoprop-1-enyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 170799423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).