1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol

C13H22N4O3 — CID 134130579

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CN1CCC(C)CC1
InChIInChI=1S/C13H22N4O3/c1-10-3-5-15(6-4-10)8-12(18)9-16-11(2)14-7-13(16)17(19)20/h7,10,12,18H,3-6,8-9H2,1-2H3
InChIKeyAYLWDNIMQBALFB-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.19
Rot. Bonds5

About 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol

1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 134130579) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID134130579
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CN1CCC(C)CC1
InChIInChI=1S/C13H22N4O3/c1-10-3-5-15(6-4-10)8-12(18)9-16-11(2)14-7-13(16)17(19)20/h7,10,12,18H,3-6,8-9H2,1-2H3
InChIKeyAYLWDNIMQBALFB-UHFFFAOYSA-N
XLogP1.19
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 134130579) is 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCC(C)CC1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is AYLWDNIMQBALFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-10-3-5-15(6-4-10)8-12(18)9-16-11(2)14-7-13(16)17(19)20/h7,10,12,18H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol?
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 134130579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).