1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one

C9H13N3O3 — CID 82146806

IUPAC1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(C(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3/c1-6-3-9(13)11(7(2)4-10)5-8(6)12(14)15/h3,5,7H,4,10H2,1-2H3
InChIKeyGJTWMGGDNUMXAI-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.58
Rot. Bonds3

About 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one

1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one (PubChem CID 82146806) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one
PubChem CID82146806
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(C(C)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3/c1-6-3-9(13)11(7(2)4-10)5-8(6)12(14)15/h3,5,7H,4,10H2,1-2H3
InChIKeyGJTWMGGDNUMXAI-UHFFFAOYSA-N
XLogP0.58
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.58
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

1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355034
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835
2-(2,4-dimethylpyrrol-1-yl)propan-1-amine
CID 91621186
1-methyl-2-nitrobenzene;2-methylpropan-1-amine
CID 22279203
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
CID 170828655
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
CID 86786828

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one (CID 82146806) is 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(C(C)CN)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one?
The InChIKey is GJTWMGGDNUMXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6-3-9(13)11(7(2)4-10)5-8(6)12(14)15/h3,5,7H,4,10H2,1-2H3.
What are the key properties of 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one?
1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one has a molecular weight of 211.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 82146806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).