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

C16H13N5O5 — CID 43890079

IUPAC2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C16H13N5O5/c1-9(17-16(22)11-4-2-3-5-14(11)21(25)26)15-18-12-7-6-10(20(23)24)8-13(12)19-15/h2-9H,1H3,(H,17,22)(H,18,19)
InChIKeyJAJXHNVEAWKSSG-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.87
Rot. Bonds5

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

2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide (PubChem CID 43890079) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
PubChem CID43890079
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C16H13N5O5/c1-9(17-16(22)11-4-2-3-5-14(11)21(25)26)15-18-12-7-6-10(20(23)24)8-13(12)19-15/h2-9H,1H3,(H,17,22)(H,18,19)
InChIKeyJAJXHNVEAWKSSG-UHFFFAOYSA-N
XLogP2.87
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.87
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-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
CID 43890089
2-methoxy-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 43890057
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 39964771
2-fluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474151
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144
1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 1079145
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 92519664
3-(dimethylamino)-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890167
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 73419926
3-chloro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890147
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide?
The IUPAC name of 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide (CID 43890079) is 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide is CC(NC(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide?
The InChIKey is JAJXHNVEAWKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O5/c1-9(17-16(22)11-4-2-3-5-14(11)21(25)26)15-18-12-7-6-10(20(23)24)8-13(12)19-15/h2-9H,1H3,(H,17,22)(H,18,19).
What are the key properties of 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide?
2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide has a molecular weight of 355.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 43890079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).