4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol

C33H32N6O5 — CID 157075183

IUPAC4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol
SMILESCc1cccc(-c2nc3c(C)cccc3[nH]2)c1[N+](=O)[O-].Cc1cccc(-c2nc3c(C)cccc3n2CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3.C15H13N3O2/c1-11-6-5-9-15-16(11)19-18(20(15)10-13(3)22)14-8-4-7-12(2)17(14)21(23)24;1-9-5-4-8-12-13(9)17-15(16-12)11-7-3-6-10(2)14(11)18(19)20/h4-9,13,22H,10H2,1-3H3;3-8H,1-2H3,(H,16,17)
InChIKeyACWTZJHDUKMNDU-UHFFFAOYSA-N
MW592.66 g/mol
LogP7.36
Rot. Bonds6

About 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol

4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 157075183) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol
PubChem CID157075183
Molecular FormulaC33H32N6O5
Molecular Weight592.66 g/mol
Exact Mass592.24
IUPAC Name4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol
SMILESCc1cccc(-c2nc3c(C)cccc3[nH]2)c1[N+](=O)[O-].Cc1cccc(-c2nc3c(C)cccc3n2CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3.C15H13N3O2/c1-11-6-5-9-15-16(11)19-18(20(15)10-13(3)22)14-8-4-7-12(2)17(14)21(23)24;1-9-5-4-8-12-13(9)17-15(16-12)11-7-3-6-10(2)14(11)18(19)20/h4-9,13,22H,10H2,1-3H3;3-8H,1-2H3,(H,16,17)
InChIKeyACWTZJHDUKMNDU-UHFFFAOYSA-N
XLogP7.36
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol (CID 157075183) is 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol is Cc1cccc(-c2nc3c(C)cccc3[nH]2)c1[N+](=O)[O-].Cc1cccc(-c2nc3c(C)cccc3n2CC(C)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is ACWTZJHDUKMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C15H13N3O2/c1-11-6-5-9-15-16(11)19-18(20(15)10-13(3)22)14-8-4-7-12(2)17(14)21(23)24;1-9-5-4-8-12-13(9)17-15(16-12)11-7-3-6-10(2)14(11)18(19)20/h4-9,13,22H,10H2,1-3H3;3-8H,1-2H3,(H,16,17).
What are the key properties of 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol?
4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 592.66 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methyl-2-nitrophenyl)-1H-benzimidazole;1-[4-methyl-2-(3-methyl-2-nitrophenyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 157075183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).