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

C16H13N5O5 — CID 46499518

IUPAC(2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide
SMILESCc1ccccc1NC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-]
InChIInChI=1S/C16H13N5O5/c1-9-4-2-3-5-11(9)19-16(22)14(21(25)26)15-17-12-7-6-10(20(23)24)8-13(12)18-15/h2-8,17-18H,1H3,(H,19,22)/b15-14-
InChIKeyCZUGJVSVLNRRKZ-PFONDFGASA-N
MW355.31 g/mol
LogP2.83
Rot. Bonds4

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

(2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide (PubChem CID 46499518) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide
PubChem CID46499518
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name(2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide
SMILESCc1ccccc1NC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-]
InChIInChI=1S/C16H13N5O5/c1-9-4-2-3-5-11(9)19-16(22)14(21(25)26)15-17-12-7-6-10(20(23)24)8-13(12)18-15/h2-8,17-18H,1H3,(H,19,22)/b15-14-
InChIKeyCZUGJVSVLNRRKZ-PFONDFGASA-N
XLogP2.83
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The IUPAC name of (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide (CID 46499518) is (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide.
What is the SMILES notation for (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The canonical SMILES for (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide is Cc1ccccc1NC(=O)/C(=C1\Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-].
What is the InChIKey of (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
The InChIKey is CZUGJVSVLNRRKZ-PFONDFGASA-N. The full InChI is InChI=1S/C16H13N5O5/c1-9-4-2-3-5-11(9)19-16(22)14(21(25)26)15-17-12-7-6-10(20(23)24)8-13(12)18-15/h2-8,17-18H,1H3,(H,19,22)/b15-14-.
What are the key properties of (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide?
(2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide has a molecular weight of 355.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-methylphenyl)-2-nitro-2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)acetamide is sourced from PubChem (CID 46499518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).