2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid

C34H22N10O8 — CID 139212868

IUPAC2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/2C17H11N5O4/c2*23-17(24)11-1-3-12-13(7-11)20-16(19-12)10-2-4-14(15(8-10)22(25)26)21-6-5-18-9-21/h2*1-9H,(H,19,20)(H,23,24)
InChIKeyBHPPYXKQJGUPIN-UHFFFAOYSA-N
MW698.61 g/mol
LogP6.04
Rot. Bonds8

About 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid

2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 139212868) has the molecular formula C34H22N10O8 and a molecular weight of 698.61 g/mol. Its IUPAC name is 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID139212868
Molecular FormulaC34H22N10O8
Molecular Weight698.61 g/mol
Exact Mass698.16
IUPAC Name2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/2C17H11N5O4/c2*23-17(24)11-1-3-12-13(7-11)20-16(19-12)10-2-4-14(15(8-10)22(25)26)21-6-5-18-9-21/h2*1-9H,(H,19,20)(H,23,24)
InChIKeyBHPPYXKQJGUPIN-UHFFFAOYSA-N
XLogP6.04
TPSA253.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

1-(5-Carboxy-1h-benzo[d]-imidazol-2-ylmethyl)pyridinium chloride
CID 50907898
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097
1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 513911
3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
CID 44527656
6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
CID 155528214
US10894784, Example 101.20
CID 129245371
US10894784, Example 101.31
CID 129245617
US10894784, Example 101.03
CID 129245649
US10894784, Example 101.10
CID 137479130
US10894784, Example 101.06
CID 137479207
US10894784, Example 101.28
CID 137479837
1-Cyclohexyl-2-(5-methyl-3H-imidazol-4-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44387140

Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid (CID 139212868) is 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is BHPPYXKQJGUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11N5O4/c2*23-17(24)11-1-3-12-13(7-11)20-16(19-12)10-2-4-14(15(8-10)22(25)26)21-6-5-18-9-21/h2*1-9H,(H,19,20)(H,23,24).
What are the key properties of 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid?
2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 698.61 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139212868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).