1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole

C15H12ClN3O2 — CID 79751951

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O2/c1-10-17-13-4-2-3-5-15(13)18(10)9-11-8-12(16)6-7-14(11)19(20)21/h2-8H,9H2,1H3
InChIKeyDUBVCOLPHWVMQC-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.95
Rot. Bonds3

About 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole

1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole (PubChem CID 79751951) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole
PubChem CID79751951
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole
SMILESCc1nc2ccccc2n1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O2/c1-10-17-13-4-2-3-5-15(13)18(10)9-11-8-12(16)6-7-14(11)19(20)21/h2-8H,9H2,1H3
InChIKeyDUBVCOLPHWVMQC-UHFFFAOYSA-N
XLogP3.95
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[2-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
CID 154733183
1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole
CID 709571
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
1-[(2-chloro-3-pyridinyl)methyl]-2-methylbenzimidazole
CID 62470224
1-[(2-chloro-3-fluorophenyl)methyl]-2-methylbenzimidazole
CID 112654456
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168
1-[(5-chloro-2-fluorophenyl)methyl]-2-propylbenzimidazole
CID 103050144
2-(4-chloro-3-nitrophenyl)-1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 17385297
(4-chloro-3,5-dinitrophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 4634432
4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide
CID 18116687
1-[(2-methoxyphenyl)methyl]-2-methylbenzimidazole
CID 940002
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole (CID 79751951) is 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole is Cc1nc2ccccc2n1Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole?
The InChIKey is DUBVCOLPHWVMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-10-17-13-4-2-3-5-15(13)18(10)9-11-8-12(16)6-7-14(11)19(20)21/h2-8H,9H2,1H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole?
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole has a molecular weight of 301.73 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole is sourced from PubChem (CID 79751951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).