1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one

C13H21N3O4 — CID 115475835

IUPAC1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CC(O)CNCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-9(2)5-14-6-11(17)7-15-8-12(16(19)20)10(3)4-13(15)18/h4,8-9,11,14,17H,5-7H2,1-3H3
InChIKeyQKCWCNCTMIVNAJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.67
Rot. Bonds7

About 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one

1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 115475835) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
PubChem CID115475835
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CC(O)CNCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-9(2)5-14-6-11(17)7-15-8-12(16(19)20)10(3)4-13(15)18/h4,8-9,11,14,17H,5-7H2,1-3H3
InChIKeyQKCWCNCTMIVNAJ-UHFFFAOYSA-N
XLogP0.67
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
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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Related Compounds

1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
CID 86786828
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
1-[2-hydroxy-3-(2-methylpropylamino)propyl]pyridin-2-one
CID 115475518
1-ethyl-3-[2-hydroxy-3-(2-methylpropylamino)propyl]imidazol-2-one
CID 113317741
1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one
CID 82146806
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
CID 167981187
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476090

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one (CID 115475835) is 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(CC(O)CNCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is QKCWCNCTMIVNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(2)5-14-6-11(17)7-15-8-12(16(19)20)10(3)4-13(15)18/h4,8-9,11,14,17H,5-7H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one?
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 283.33 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 115475835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).