5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one

C11H17N3O3 — CID 61387559

IUPAC5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one
SMILESCC(C)NCCCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C11H17N3O3/c1-9(2)12-6-3-7-13-8-10(14(16)17)4-5-11(13)15/h4-5,8-9,12H,3,6-7H2,1-2H3
InChIKeyZREBDHDEGAZJNU-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.14
Rot. Bonds6

About 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one

5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one (PubChem CID 61387559) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one
PubChem CID61387559
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one
SMILESCC(C)NCCCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C11H17N3O3/c1-9(2)12-6-3-7-13-8-10(14(16)17)4-5-11(13)15/h4-5,8-9,12H,3,6-7H2,1-2H3
InChIKeyZREBDHDEGAZJNU-UHFFFAOYSA-N
XLogP1.14
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
methyl 4-(5-nitro-2-oxo-1-pyridinyl)butanoate
CID 43378346
1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279830
1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
CID 38896173
3-(5-nitro-2-oxo-1-pyridinyl)propanal
CID 63040006
3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 82031494
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
N-[(2R)-butan-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7467794
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890090
1-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-one
CID 38895977
3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 82031281
5-nitro-1-[2-[[(1R,2R)-2-phenylcyclopentyl]amino]ethyl]pyridin-2-one
CID 99634746

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one?
The IUPAC name of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one (CID 61387559) is 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one.
What is the SMILES notation for 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one?
The canonical SMILES for 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one is CC(C)NCCCn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one?
The InChIKey is ZREBDHDEGAZJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-9(2)12-6-3-7-13-8-10(14(16)17)4-5-11(13)15/h4-5,8-9,12H,3,6-7H2,1-2H3.
What are the key properties of 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one?
5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one has a molecular weight of 239.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[3-(propan-2-ylamino)propyl]pyridin-2-one is sourced from PubChem (CID 61387559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).