[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol

C12H15N3O3 — CID 40589856

IUPAC[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol
SMILESCC[C@@H](C)n1c(CO)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15N3O3/c1-3-8(2)14-11-5-4-9(15(17)18)6-10(11)13-12(14)7-16/h4-6,8,16H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyNUBZEIYQCNHQIQ-MRVPVSSYSA-N
MW249.27 g/mol
LogP2.41
Rot. Bonds4

About [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol

[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol (PubChem CID 40589856) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol
PubChem CID40589856
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol
SMILESCC[C@@H](C)n1c(CO)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H15N3O3/c1-3-8(2)14-11-5-4-9(15(17)18)6-10(11)13-12(14)7-16/h4-6,8,16H,3,7H2,1-2H3/t8-/m1/s1
InChIKeyNUBZEIYQCNHQIQ-MRVPVSSYSA-N
XLogP2.41
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.41
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

3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol
CID 40609232
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
(5-ethyl-1-propan-2-ylbenzimidazol-2-yl)methanol
CID 82333770
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
[5-amino-1-(1-phenylpropan-2-yl)benzimidazol-2-yl]methanol
CID 63011474
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
1-butan-2-yl-2-propyl-5-(trifluoromethyl)benzimidazole
CID 46309881
N-[(2S)-1-hydroxypropan-2-yl]-2-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-5-nitrobenzimidazol-1-yl]acetamide
CID 27209741
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 24761617

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol?
The IUPAC name of [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol (CID 40589856) is [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol.
What is the SMILES notation for [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol?
The canonical SMILES for [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol is CC[C@@H](C)n1c(CO)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol?
The InChIKey is NUBZEIYQCNHQIQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-8(2)14-11-5-4-9(15(17)18)6-10(11)13-12(14)7-16/h4-6,8,16H,3,7H2,1-2H3/t8-/m1/s1.
What are the key properties of [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol?
[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol has a molecular weight of 249.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol is sourced from PubChem (CID 40589856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).