1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

Name: 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₈FN₃O₄ — CID 107118631

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

SMILESN#Cc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1F

InChIInChI=1S/C13H8FN3O4/c14-12-8(5-15)2-1-3-9(12)6-16-7-10(17(20)21)4-11(16)13(18)19/h1-4,7H,6H2,(H,18,19)

InChIKeyUCFHCNFOLFWJBA-UHFFFAOYSA-N

MW289.22 g/mol

LogP2.15

Rot. Bonds4

About 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 107118631) has the molecular formula C₁₃H₈FN₃O₄ and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name	1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID	107118631
Molecular Formula	C₁₃H₈FN₃O₄
Molecular Weight	289.22 g/mol
Exact Mass	289.05
IUPAC Name	1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILES	N#Cc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1F
InChI	InChI=1S/C13H8FN3O4/c14-12-8(5-15)2-1-3-9(12)6-16-7-10(17(20)21)4-11(16)13(18)19/h1-4,7H,6H2,(H,18,19)
InChIKey	UCFHCNFOLFWJBA-UHFFFAOYSA-N
XLogP	2.15
TPSA	109.16 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.22
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?

The IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 107118631) is 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?

The canonical SMILES for 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is N#Cc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1F.

What is the InChIKey of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?

The InChIKey is UCFHCNFOLFWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O4/c14-12-8(5-15)2-1-3-9(12)6-16-7-10(17(20)21)4-11(16)13(18)19/h1-4,7H,6H2,(H,18,19).

What are the key properties of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?

1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 289.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 107118631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 107118631 — identifiers, structure, computed properties (public domain)

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