5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole

C16H13Cl2N3O3 — CID 121269988

IUPAC5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole
SMILESCOc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H13Cl2N3O3/c1-9-19-15-13(7-12(17)14(18)16(15)21(22)23)20(9)8-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3
InChIKeyMPGLPIATJGBRKR-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.62
Rot. Bonds4

About 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole

5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole (PubChem CID 121269988) has the molecular formula C16H13Cl2N3O3 and a molecular weight of 366.20 g/mol. Its IUPAC name is 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole.

Molecular Properties

Compound Name5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole
PubChem CID121269988
Molecular FormulaC16H13Cl2N3O3
Molecular Weight366.20 g/mol
Exact Mass365.03
IUPAC Name5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole
SMILESCOc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C16H13Cl2N3O3/c1-9-19-15-13(7-12(17)14(18)16(15)21(22)23)20(9)8-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3
InChIKeyMPGLPIATJGBRKR-UHFFFAOYSA-N
XLogP4.62
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole?
The IUPAC name of 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole (CID 121269988) is 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole.
What is the SMILES notation for 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole?
The canonical SMILES for 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole is COc1ccc(Cn2c(C)nc3c([N+](=O)[O-])c(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole?
The InChIKey is MPGLPIATJGBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3/c1-9-19-15-13(7-12(17)14(18)16(15)21(22)23)20(9)8-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole?
5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole has a molecular weight of 366.20 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzimidazole is sourced from PubChem (CID 121269988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).