1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol

C20H22ClN3O3 — CID 11440609

IUPAC1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol
SMILESCc1cccc2c1nc(-c1cccc(Cl)c1[N+](=O)[O-])n2CC(O)C(C)(C)C
InChIInChI=1S/C20H22ClN3O3/c1-12-7-5-10-15-17(12)22-19(23(15)11-16(25)20(2,3)4)13-8-6-9-14(21)18(13)24(26)27/h5-10,16,25H,11H2,1-4H3
InChIKeyHOOOKISAWKIXAA-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.98
Rot. Bonds4

About 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol

1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 11440609) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID11440609
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol
SMILESCc1cccc2c1nc(-c1cccc(Cl)c1[N+](=O)[O-])n2CC(O)C(C)(C)C
InChIInChI=1S/C20H22ClN3O3/c1-12-7-5-10-15-17(12)22-19(23(15)11-16(25)20(2,3)4)13-8-6-9-14(21)18(13)24(26)27/h5-10,16,25H,11H2,1-4H3
InChIKeyHOOOKISAWKIXAA-UHFFFAOYSA-N
XLogP4.98
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
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 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol (CID 11440609) is 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol is Cc1cccc2c1nc(-c1cccc(Cl)c1[N+](=O)[O-])n2CC(O)C(C)(C)C.
What is the InChIKey of 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is HOOOKISAWKIXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-12-7-5-10-15-17(12)22-19(23(15)11-16(25)20(2,3)4)13-8-6-9-14(21)18(13)24(26)27/h5-10,16,25H,11H2,1-4H3.
What are the key properties of 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol?
1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 387.87 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 11440609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).