4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one

C11H15N3O3 — CID 103072687

IUPAC4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
SMILESC=C(CNC)Cn1cc([N+](=O)[O-])c(C)cc1=O
InChIInChI=1S/C11H15N3O3/c1-8(5-12-3)6-13-7-10(14(16)17)9(2)4-11(13)15/h4,7,12H,1,5-6H2,2-3H3
InChIKeyHMRXNGHZZZQCIY-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.84
Rot. Bonds5

About 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one

4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one (PubChem CID 103072687) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
PubChem CID103072687
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
SMILESC=C(CNC)Cn1cc([N+](=O)[O-])c(C)cc1=O
InChIInChI=1S/C11H15N3O3/c1-8(5-12-3)6-13-7-10(14(16)17)9(2)4-11(13)15/h4,7,12H,1,5-6H2,2-3H3
InChIKeyHMRXNGHZZZQCIY-UHFFFAOYSA-N
XLogP0.84
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
CID 103072915
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
5-bromo-1-[2-(methylaminomethyl)prop-2-enyl]pyridin-2-one
CID 103071702
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
CID 79355533
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
CID 167981187
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 79351546
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
CID 79356052
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
1-[(2-hydrazinyl-4-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355238

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one?
The IUPAC name of 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one (CID 103072687) is 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one.
What is the SMILES notation for 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one?
The canonical SMILES for 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one is C=C(CNC)Cn1cc([N+](=O)[O-])c(C)cc1=O.
What is the InChIKey of 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one?
The InChIKey is HMRXNGHZZZQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(5-12-3)6-13-7-10(14(16)17)9(2)4-11(13)15/h4,7,12H,1,5-6H2,2-3H3.
What are the key properties of 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one?
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one has a molecular weight of 237.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one is sourced from PubChem (CID 103072687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).