(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide

C15H11N5O5 — CID 46499488

IUPAC(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide
SMILESO=C(Nc1ccccc1)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-]
InChIInChI=1S/C15H11N5O5/c21-15(16-9-4-2-1-3-5-9)13(20(24)25)14-17-11-7-6-10(19(22)23)8-12(11)18-14/h1-8,17-18H,(H,16,21)/b14-13-
InChIKeyLFVBAAFGDVZYNQ-YPKPFQOOSA-N
MW341.28 g/mol
LogP2.52
Rot. Bonds4

About (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide

(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide (PubChem CID 46499488) has the molecular formula C15H11N5O5 and a molecular weight of 341.28 g/mol. Its IUPAC name is (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide.

Molecular Properties

Compound Name(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide
PubChem CID46499488
Molecular FormulaC15H11N5O5
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Name(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide
SMILESO=C(Nc1ccccc1)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-]
InChIInChI=1S/C15H11N5O5/c21-15(16-9-4-2-1-3-5-9)13(20(24)25)14-17-11-7-6-10(19(22)23)8-12(11)18-14/h1-8,17-18H,(H,16,21)/b14-13-
InChIKeyLFVBAAFGDVZYNQ-YPKPFQOOSA-N
XLogP2.52
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2H-Benzimidazol-2-one, 1,3-dihydro-5-nitro-
CID 3725611
5-nitro-1-phenyl-1H-1,3-benzodiazole-2-thiol
CID 3863654
Pigment Orange 62
CID 103697
Spiro[2H-benzimidazole-2,1'-cyclohexane], 5-nitro-, 1,3-dioxide
CID 379403
1-methyl-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 606305
5-Dimethylamino-4,6-dinitro-1,3-dihydro-benzoimidazol-2-one
CID 3093030
N-(4,6-dinitro-2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 3124533
1-(4-Nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 5194722
Urea, 1-(2,4-dinitrophenyl)-3-phenyl-
CID 99180
2H-Benzimidazol-2-one, 1,3-dihydro-6-nitro-1-phenyl-
CID 3061757
1-Methyl-6-nitro-1H-benzo[d]imidazol-2(3H)-one
CID 12208971
4-Acetamido-2',4'-dinitrodiphenylamine
CID 3090069

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
The IUPAC name of (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide (CID 46499488) is (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide.
What is the SMILES notation for (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
The canonical SMILES for (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide is O=C(Nc1ccccc1)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-].
What is the InChIKey of (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
The InChIKey is LFVBAAFGDVZYNQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H11N5O5/c21-15(16-9-4-2-1-3-5-9)13(20(24)25)14-17-11-7-6-10(19(22)23)8-12(11)18-14/h1-8,17-18H,(H,16,21)/b14-13-.
What are the key properties of (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide?
(2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide has a molecular weight of 341.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-N-phenylacetamide is sourced from PubChem (CID 46499488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).