3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol

C14H19N3O3 — CID 40609232

IUPAC3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol
SMILESCC[C@@H](C)n1c(CCCO)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N3O3/c1-3-10(2)16-13-7-6-11(17(19)20)9-12(13)15-14(16)5-4-8-18/h6-7,9-10,18H,3-5,8H2,1-2H3/t10-/m1/s1
InChIKeyFYRZBGHUBLQFDU-SNVBAGLBSA-N
MW277.32 g/mol
LogP2.84
Rot. Bonds6

About 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol

3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol (PubChem CID 40609232) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol
PubChem CID40609232
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol
SMILESCC[C@@H](C)n1c(CCCO)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N3O3/c1-3-10(2)16-13-7-6-11(17(19)20)9-12(13)15-14(16)5-4-8-18/h6-7,9-10,18H,3-5,8H2,1-2H3/t10-/m1/s1
InChIKeyFYRZBGHUBLQFDU-SNVBAGLBSA-N
XLogP2.84
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.84
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

[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]methanol
CID 40589856
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
3-(5-ethoxy-1-propan-2-ylbenzimidazol-2-yl)propan-1-ol
CID 82334838
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 83187971
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
1-butan-2-yl-2-propyl-5-(trifluoromethyl)benzimidazole
CID 46309881
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanol
CID 83868113
3-(1-pentyl-5-propan-2-ylbenzimidazol-2-yl)propan-1-ol
CID 82334105
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
N,N-diethyl-2-[5-nitro-2-(2-phenylethyl)benzimidazol-1-yl]ethanamine
CID 15327525

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol (CID 40609232) is 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol is CC[C@@H](C)n1c(CCCO)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol?
The InChIKey is FYRZBGHUBLQFDU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-10(2)16-13-7-6-11(17(19)20)9-12(13)15-14(16)5-4-8-18/h6-7,9-10,18H,3-5,8H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol?
3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol has a molecular weight of 277.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-butan-2-yl]-5-nitrobenzimidazol-2-yl]propan-1-ol is sourced from PubChem (CID 40609232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).