3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol

C9H15N3O3 — CID 63201536

IUPAC3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol
SMILESCCC(c1c([N+](=O)[O-])ncn1C)C(C)O
InChIInChI=1S/C9H15N3O3/c1-4-7(6(2)13)8-9(12(14)15)10-5-11(8)3/h5-7,13H,4H2,1-3H3
InChIKeyCPZWWKMNMNYKDR-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.20
Rot. Bonds4

About 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol

3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol (PubChem CID 63201536) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol.

Molecular Properties

Compound Name3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol
PubChem CID63201536
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol
SMILESCCC(c1c([N+](=O)[O-])ncn1C)C(C)O
InChIInChI=1S/C9H15N3O3/c1-4-7(6(2)13)8-9(12(14)15)10-5-11(8)3/h5-7,13H,4H2,1-3H3
InChIKeyCPZWWKMNMNYKDR-UHFFFAOYSA-N
XLogP1.20
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.20
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

N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine
CID 63200285
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
CID 63201638
5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
CID 63205580
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
3-[5-(1-bromoethyl)-4-nitroimidazol-1-yl]propanenitrile
CID 175272131
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103
3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
CID 63197680
(5-nitro-3-propan-2-ylimidazol-4-yl)methanol
CID 171477912

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol?
The IUPAC name of 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol (CID 63201536) is 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol.
What is the SMILES notation for 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol?
The canonical SMILES for 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol is CCC(c1c([N+](=O)[O-])ncn1C)C(C)O.
What is the InChIKey of 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol?
The InChIKey is CPZWWKMNMNYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-4-7(6(2)13)8-9(12(14)15)10-5-11(8)3/h5-7,13H,4H2,1-3H3.
What are the key properties of 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol?
3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol has a molecular weight of 213.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-ol is sourced from PubChem (CID 63201536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).