2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid

C28H16F2N6O8 — CID 139212866

IUPAC2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/2C14H8FN3O4/c2*15-9-3-1-7(6-12(9)18(21)22)13-16-10-4-2-8(14(19)20)5-11(10)17-13/h2*1-6H,(H,16,17)(H,19,20)
InChIKeyRNIONLXGNFGBPG-UHFFFAOYSA-N
MW602.47 g/mol
LogP5.95
Rot. Bonds6

About 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid

2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 139212866) has the molecular formula C28H16F2N6O8 and a molecular weight of 602.47 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID139212866
Molecular FormulaC28H16F2N6O8
Molecular Weight602.47 g/mol
Exact Mass602.10
IUPAC Name2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/2C14H8FN3O4/c2*15-9-3-1-7(6-12(9)18(21)22)13-16-10-4-2-8(14(19)20)5-11(10)17-13/h2*1-6H,(H,16,17)(H,19,20)
InChIKeyRNIONLXGNFGBPG-UHFFFAOYSA-N
XLogP5.95
TPSA218.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.47
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
CID 135341091
2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamothioylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
CID 135341094
2-(4-Cyanophenyl)-1H-benzimidazole-6-carboxylic acid
CID 23509758
2-phenyl-1H-1,3-benzodiazole-6-carboxylic acid
CID 617230
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
3-[6-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]propanoic acid
CID 57394721
2-[4-[[5-cyano-6-(4-nitrophenyl)-2-sulfanylidene-1H-pyrimidin-4-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 145958058
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097
2-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 820745

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid (CID 139212866) is 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(F)c([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is RNIONLXGNFGBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8FN3O4/c2*15-9-3-1-7(6-12(9)18(21)22)13-16-10-4-2-8(14(19)20)5-11(10)17-13/h2*1-6H,(H,16,17)(H,19,20).
What are the key properties of 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 602.47 g/mol, XLogP of 5.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139212866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).