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

C21H15N5O5 — CID 43890144

IUPAC4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O5/c27-21(14-6-8-15(9-7-14)25(28)29)24-19(13-4-2-1-3-5-13)20-22-17-11-10-16(26(30)31)12-18(17)23-20/h1-12,19H,(H,22,23)(H,24,27)
InChIKeyHYCSYDOYBBRLEM-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.90
Rot. Bonds6

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

4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide (PubChem CID 43890144) has the molecular formula C21H15N5O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
PubChem CID43890144
Molecular FormulaC21H15N5O5
Molecular Weight417.38 g/mol
Exact Mass417.11
IUPAC Name4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
SMILESO=C(NC(c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O5/c27-21(14-6-8-15(9-7-14)25(28)29)24-19(13-4-2-1-3-5-13)20-22-17-11-10-16(26(30)31)12-18(17)23-20/h1-12,19H,(H,22,23)(H,24,27)
InChIKeyHYCSYDOYBBRLEM-UHFFFAOYSA-N
XLogP3.90
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.90
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

3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890147
3-(dimethylamino)-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890167
4-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43889998
N-benzhydryl-4-nitrobenzamide
CID 676068
2-(2,4-dichlorophenoxy)-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]acetamide
CID 43890127
N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
CID 43890089
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-nitrobenzamide
CID 8798028
2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 43890079
N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-methoxybenzamide
CID 43889810
2-chloro-N-[(6-methyl-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890007
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 1079145

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
The IUPAC name of 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide (CID 43890144) is 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
The canonical SMILES for 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide is O=C(NC(c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
The InChIKey is HYCSYDOYBBRLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5/c27-21(14-6-8-15(9-7-14)25(28)29)24-19(13-4-2-1-3-5-13)20-22-17-11-10-16(26(30)31)12-18(17)23-20/h1-12,19H,(H,22,23)(H,24,27).
What are the key properties of 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide?
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide has a molecular weight of 417.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide is sourced from PubChem (CID 43890144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).