4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

C12H21N5O5 — CID 18929140

IUPAC4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(C)(NOC(CN)CO)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O5/c1-12(2,15-22-9(7-13)8-18)10(19)3-5-16-6-4-14-11(16)17(20)21/h4,6,9,15,18H,3,5,7-8,13H2,1-2H3
InChIKeyVJGYTZZKOFGTDG-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.63
Rot. Bonds10

About 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (PubChem CID 18929140) has the molecular formula C12H21N5O5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
PubChem CID18929140
Molecular FormulaC12H21N5O5
Molecular Weight315.33 g/mol
Exact Mass315.15
IUPAC Name4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(C)(NOC(CN)CO)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O5/c1-12(2,15-22-9(7-13)8-18)10(19)3-5-16-6-4-14-11(16)17(20)21/h4,6,9,15,18H,3,5,7-8,13H2,1-2H3
InChIKeyVJGYTZZKOFGTDG-UHFFFAOYSA-N
XLogP-0.63
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The IUPAC name of 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (CID 18929140) is 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.
What is the SMILES notation for 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The canonical SMILES for 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is CC(C)(NOC(CN)CO)C(=O)CCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The InChIKey is VJGYTZZKOFGTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O5/c1-12(2,15-22-9(7-13)8-18)10(19)3-5-16-6-4-14-11(16)17(20)21/h4,6,9,15,18H,3,5,7-8,13H2,1-2H3.
What are the key properties of 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one has a molecular weight of 315.33 g/mol, XLogP of -0.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-hydroxypropan-2-yl)oxyamino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is sourced from PubChem (CID 18929140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).