4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide

C20H13N5O5 — CID 3113823

IUPAC4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N5O5/c26-20(13-3-7-15(8-4-13)24(27)28)21-14-5-1-12(2-6-14)19-22-17-10-9-16(25(29)30)11-18(17)23-19/h1-11H,(H,21,26)(H,22,23)
InChIKeyFLJBKWHBCXSBQJ-UHFFFAOYSA-N
MW403.35 g/mol
LogP4.30
Rot. Bonds5

About 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide

4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide (PubChem CID 3113823) has the molecular formula C20H13N5O5 and a molecular weight of 403.35 g/mol. Its IUPAC name is 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
PubChem CID3113823
Molecular FormulaC20H13N5O5
Molecular Weight403.35 g/mol
Exact Mass403.09
IUPAC Name4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13N5O5/c26-20(13-3-7-15(8-4-13)24(27)28)21-14-5-1-12(2-6-14)19-22-17-10-9-16(25(29)30)11-18(17)23-19/h1-11H,(H,21,26)(H,22,23)
InChIKeyFLJBKWHBCXSBQJ-UHFFFAOYSA-N
XLogP4.30
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxybenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-nitrobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 161114635
dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568283
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide (CID 3113823) is 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide?
The InChIKey is FLJBKWHBCXSBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O5/c26-20(13-3-7-15(8-4-13)24(27)28)21-14-5-1-12(2-6-14)19-22-17-10-9-16(25(29)30)11-18(17)23-19/h1-11H,(H,21,26)(H,22,23).
What are the key properties of 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide?
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide has a molecular weight of 403.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 3113823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).