4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one

C15H17N3O3 — CID 167981187

IUPAC4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CCN(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-12-10-15(19)17(11-14(12)18(20)21)9-8-16(2)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyUCIIMXDSWZAZTQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.20
Rot. Bonds5

About 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one

4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one (PubChem CID 167981187) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
PubChem CID167981187
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CCN(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-12-10-15(19)17(11-14(12)18(20)21)9-8-16(2)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
InChIKeyUCIIMXDSWZAZTQ-UHFFFAOYSA-N
XLogP2.20
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
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
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
CID 79355533
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
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
1-[(2-hydrazinyl-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355556
1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
CID 86786828
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
CID 79356052
N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
CID 9108750

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one?
The IUPAC name of 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one (CID 167981187) is 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one?
The canonical SMILES for 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one is Cc1cc(=O)n(CCN(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one?
The InChIKey is UCIIMXDSWZAZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-12-10-15(19)17(11-14(12)18(20)21)9-8-16(2)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one?
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one has a molecular weight of 287.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 167981187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).