1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

C13H20N4O4 — CID 116636216

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCCCCC1CO
InChIInChI=1S/C13H20N4O4/c18-9-11-4-2-1-3-6-16(11)13(19)5-7-15-8-12(14-10-15)17(20)21/h8,10-11,18H,1-7,9H2
InChIKeyQXEBKDKQLHYYAA-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.94
Rot. Bonds5

About 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one

1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (PubChem CID 116636216) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
PubChem CID116636216
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCCCCC1CO
InChIInChI=1S/C13H20N4O4/c18-9-11-4-2-1-3-6-16(11)13(19)5-7-15-8-12(14-10-15)17(20)21/h8,10-11,18H,1-7,9H2
InChIKeyQXEBKDKQLHYYAA-UHFFFAOYSA-N
XLogP0.94
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.94
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-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one (CID 116636216) is 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is O=C(CCn1cnc([N+](=O)[O-])c1)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is QXEBKDKQLHYYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c18-9-11-4-2-1-3-6-16(11)13(19)5-7-15-8-12(14-10-15)17(20)21/h8,10-11,18H,1-7,9H2.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 296.33 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 116636216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).