4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid

C12H8FN3O5 — CID 28741924

IUPAC4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(F)ccc1C(=O)O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H8FN3O5/c13-6-1-2-7(12(18)19)9(5-6)15-11(17)8-3-4-10(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19)
InChIKeyKYSRMTLBAXHUJC-UHFFFAOYSA-N
MW293.21 g/mol
LogP2.01
Rot. Bonds4

About 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid

4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 28741924) has the molecular formula C12H8FN3O5 and a molecular weight of 293.21 g/mol. Its IUPAC name is 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
PubChem CID28741924
Molecular FormulaC12H8FN3O5
Molecular Weight293.21 g/mol
Exact Mass293.04
IUPAC Name4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(F)ccc1C(=O)O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H8FN3O5/c13-6-1-2-7(12(18)19)9(5-6)15-11(17)8-3-4-10(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19)
InChIKeyKYSRMTLBAXHUJC-UHFFFAOYSA-N
XLogP2.01
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 43442867
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
3-methyl-4-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741848
4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 29043252
N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066
N-(2-hydroxy-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 61269945
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-fluorobenzoic acid
CID 28773366
4-(2,4-difluorophenyl)-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 67342960
5-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153896
4-fluoro-2-[(5-fluoro-2-methylbenzoyl)amino]benzoic acid
CID 62033554

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (CID 28741924) is 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is O=C(Nc1cc(F)ccc1C(=O)O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is KYSRMTLBAXHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O5/c13-6-1-2-7(12(18)19)9(5-6)15-11(17)8-3-4-10(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19).
What are the key properties of 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 293.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28741924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).