(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol

C16H15N3O3 — CID 673173

IUPAC(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
SMILESC[C@@H](O)c1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O3/c1-11(20)16-17-14-4-2-3-5-15(14)18(16)10-12-6-8-13(9-7-12)19(21)22/h2-9,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyNEKZQKXSBLZIRT-LLVKDONJSA-N
MW297.31 g/mol
LogP3.05
Rot. Bonds4

About (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol

(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol (PubChem CID 673173) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
PubChem CID673173
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
SMILESC[C@@H](O)c1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O3/c1-11(20)16-17-14-4-2-3-5-15(14)18(16)10-12-6-8-13(9-7-12)19(21)22/h2-9,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyNEKZQKXSBLZIRT-LLVKDONJSA-N
XLogP3.05
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.05
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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Related Compounds

(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
(1S)-1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 950441
1-[1-[(3,4-dimethoxyphenyl)methyl]benzimidazol-2-yl]ethanol
CID 3835157
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]ethanol
CID 42904099
4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
CID 155545721
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
(1R)-1-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 962322
(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide
CID 90675998
(1R)-1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethanol
CID 755584
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
1-[1-[2-[2-[2-(1-hydroxyethyl)benzimidazol-1-yl]ethoxy]ethyl]benzimidazol-2-yl]ethanol
CID 58049613
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol?
The IUPAC name of (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol (CID 673173) is (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol?
The canonical SMILES for (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol is C[C@@H](O)c1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol?
The InChIKey is NEKZQKXSBLZIRT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11(20)16-17-14-4-2-3-5-15(14)18(16)10-12-6-8-13(9-7-12)19(21)22/h2-9,11,20H,10H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol?
(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol has a molecular weight of 297.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol is sourced from PubChem (CID 673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).