2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole

C15H13N3O2 — CID 78906418

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
SMILESCc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O2/c1-11-16-14-7-2-3-8-15(14)17(11)10-12-5-4-6-13(9-12)18(19)20/h2-9H,10H2,1H3
InChIKeyCPKSSRHAJBVRFI-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.30
Rot. Bonds3

About 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole

2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole (PubChem CID 78906418) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
PubChem CID78906418
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
SMILESCc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O2/c1-11-16-14-7-2-3-8-15(14)17(11)10-12-5-4-6-13(9-12)18(19)20/h2-9H,10H2,1H3
InChIKeyCPKSSRHAJBVRFI-UHFFFAOYSA-N
XLogP3.30
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.30
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

4-[[1-[(3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 67262100
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylbenzimidazole
CID 79751951
N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24554264
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
2-methyl-1-[[2-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
CID 154733183
3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
CID 24851274
5,6-dichloro-2-(5-methylfuran-2-yl)-1-[(3-nitrophenyl)methyl]benzimidazole
CID 129161872
4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135472155
2-chloro-5-[(2-methylbenzimidazol-1-yl)methyl]aniline
CID 43349882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole (CID 78906418) is 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole is Cc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole?
The InChIKey is CPKSSRHAJBVRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-16-14-7-2-3-8-15(14)17(11)10-12-5-4-6-13(9-12)18(19)20/h2-9H,10H2,1H3.
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole?
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole has a molecular weight of 267.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole is sourced from PubChem (CID 78906418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).