5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole

C14H9Cl2N3O2 — CID 121270037

IUPAC5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole
SMILESCc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C14H9Cl2N3O2/c1-8-17-13-11(18(8)9-5-3-2-4-6-9)7-10(15)12(16)14(13)19(20)21/h2-7H,1H3
InChIKeyQCCCVCSXSFRAIP-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.55
Rot. Bonds2

About 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole

5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole (PubChem CID 121270037) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole
PubChem CID121270037
Molecular FormulaC14H9Cl2N3O2
Molecular Weight322.15 g/mol
Exact Mass321.01
IUPAC Name5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole
SMILESCc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C14H9Cl2N3O2/c1-8-17-13-11(18(8)9-5-3-2-4-6-9)7-10(15)12(16)14(13)19(20)21/h2-7H,1H3
InChIKeyQCCCVCSXSFRAIP-UHFFFAOYSA-N
XLogP4.55
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole?
The IUPAC name of 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole (CID 121270037) is 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole.
What is the SMILES notation for 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole?
The canonical SMILES for 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole is Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole?
The InChIKey is QCCCVCSXSFRAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c1-8-17-13-11(18(8)9-5-3-2-4-6-9)7-10(15)12(16)14(13)19(20)21/h2-7H,1H3.
What are the key properties of 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole?
5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole has a molecular weight of 322.15 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-methyl-4-nitro-1-phenylbenzimidazole is sourced from PubChem (CID 121270037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).