1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one

C8H9ClN2O3 — CID 79355843

IUPAC1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O3/c1-6-4-8(12)10(3-2-9)5-7(6)11(13)14/h4-5H,2-3H2,1H3
InChIKeyZZEFGBHAOSDDPH-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.30
Rot. Bonds3

About 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one

1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one (PubChem CID 79355843) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
PubChem CID79355843
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN2O3/c1-6-4-8(12)10(3-2-9)5-7(6)11(13)14/h4-5H,2-3H2,1H3
InChIKeyZZEFGBHAOSDDPH-UHFFFAOYSA-N
XLogP1.30
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
CID 167981187
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835
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-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one
CID 82146806
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
CID 79356052
1-[(2-hydrazinyl-4-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355238
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
CID 79355533

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one (CID 79355843) is 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(CCCl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one?
The InChIKey is ZZEFGBHAOSDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-6-4-8(12)10(3-2-9)5-7(6)11(13)14/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one?
1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one has a molecular weight of 216.62 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 79355843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).