2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid

C12H8FN3O5 — CID 43442867

IUPAC2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cccc(F)c1C(=O)O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H8FN3O5/c13-6-2-1-3-7(10(6)12(18)19)15-11(17)8-4-5-9(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19)
InChIKeyWHFGECHQYVNMRM-UHFFFAOYSA-N
MW293.21 g/mol
LogP2.01
Rot. Bonds4

About 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid

2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 43442867) has the molecular formula C12H8FN3O5 and a molecular weight of 293.21 g/mol. Its IUPAC name is 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
PubChem CID43442867
Molecular FormulaC12H8FN3O5
Molecular Weight293.21 g/mol
Exact Mass293.04
IUPAC Name2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cccc(F)c1C(=O)O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H8FN3O5/c13-6-2-1-3-7(10(6)12(18)19)15-11(17)8-4-5-9(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19)
InChIKeyWHFGECHQYVNMRM-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

N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066
4-fluoro-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 28741924
2-fluoro-6-[(4-fluorobenzoyl)amino]benzoic acid
CID 13390039
2-benzamido-6-fluorobenzoic acid
CID 13389963
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
2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-6-fluorobenzoic acid
CID 43442816
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(2-hydroxy-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 61269945
2-[(3,5-dihydroxybenzoyl)amino]-6-fluorobenzoic acid
CID 107702397
2-[(4-cyanobenzoyl)amino]-6-fluorobenzoic acid
CID 43442938
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid (CID 43442867) is 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is O=C(Nc1cccc(F)c1C(=O)O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is WHFGECHQYVNMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O5/c13-6-2-1-3-7(10(6)12(18)19)15-11(17)8-4-5-9(14-8)16(20)21/h1-5,14H,(H,15,17)(H,18,19).
What are the key properties of 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid?
2-fluoro-6-[(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 2-fluoro-6-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 43442867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).