4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid

C12H7N3O4 — CID 114650597

IUPAC4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid
SMILESN#Cc1cccn1-c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O4/c13-7-9-2-1-5-14(9)8-3-4-10(12(16)17)11(6-8)15(18)19/h1-6H,(H,16,17)
InChIKeyYOENAXHZZDOFCE-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.96
Rot. Bonds3

About 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid

4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid (PubChem CID 114650597) has the molecular formula C12H7N3O4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid
PubChem CID114650597
Molecular FormulaC12H7N3O4
Molecular Weight257.21 g/mol
Exact Mass257.04
IUPAC Name4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid
SMILESN#Cc1cccn1-c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O4/c13-7-9-2-1-5-14(9)8-3-4-10(12(16)17)11(6-8)15(18)19/h1-6H,(H,16,17)
InChIKeyYOENAXHZZDOFCE-UHFFFAOYSA-N
XLogP1.96
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
CID 114410100
1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759418
6-chloro-2-(2-cyanopyrrol-1-yl)pyridine-3-carboxylic acid
CID 114650684
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
1-(3-nitro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653386
1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653217
5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid
CID 114916771
4-carboxy-3-nitrophenolate
CID 54708016
1-(6-amino-5-nitro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114655593
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid (CID 114650597) is 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid is N#Cc1cccn1-c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid?
The InChIKey is YOENAXHZZDOFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c13-7-9-2-1-5-14(9)8-3-4-10(12(16)17)11(6-8)15(18)19/h1-6H,(H,16,17).
What are the key properties of 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid?
4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 114650597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).