(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone

C15H9ClN4O5 — CID 4634432

IUPAC(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone
SMILESCc1nc2ccccc2n1C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN4O5/c1-8-17-10-4-2-3-5-11(10)18(8)15(21)9-6-12(19(22)23)14(16)13(7-9)20(24)25/h2-7H,1H3
InChIKeyYZRDSMPCUNCCFE-UHFFFAOYSA-N
MW360.71 g/mol
LogP3.50
Rot. Bonds3

About (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone

(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone (PubChem CID 4634432) has the molecular formula C15H9ClN4O5 and a molecular weight of 360.71 g/mol. Its IUPAC name is (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone
PubChem CID4634432
Molecular FormulaC15H9ClN4O5
Molecular Weight360.71 g/mol
Exact Mass360.03
IUPAC Name(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone
SMILESCc1nc2ccccc2n1C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN4O5/c1-8-17-10-4-2-3-5-11(10)18(8)15(21)9-6-12(19(22)23)14(16)13(7-9)20(24)25/h2-7H,1H3
InChIKeyYZRDSMPCUNCCFE-UHFFFAOYSA-N
XLogP3.50
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.71
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone?
The IUPAC name of (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone (CID 4634432) is (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone.
What is the SMILES notation for (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone?
The canonical SMILES for (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone is Cc1nc2ccccc2n1C(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone?
The InChIKey is YZRDSMPCUNCCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O5/c1-8-17-10-4-2-3-5-11(10)18(8)15(21)9-6-12(19(22)23)14(16)13(7-9)20(24)25/h2-7H,1H3.
What are the key properties of (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone?
(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone has a molecular weight of 360.71 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone is sourced from PubChem (CID 4634432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).