3-(chloromethyl)-4-nitro-1H-pyridin-2-one

C6H5ClN2O3 — CID 131187844

IUPAC3-(chloromethyl)-4-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc([N+](=O)[O-])c1CCl
InChIInChI=1S/C6H5ClN2O3/c7-3-4-5(9(11)12)1-2-8-6(4)10/h1-2H,3H2,(H,8,10)
InChIKeyYWDSZRQWQAFNQI-UHFFFAOYSA-N
MW188.57 g/mol
LogP1.02
Rot. Bonds2

About 3-(chloromethyl)-4-nitro-1H-pyridin-2-one

3-(chloromethyl)-4-nitro-1H-pyridin-2-one (PubChem CID 131187844) has the molecular formula C6H5ClN2O3 and a molecular weight of 188.57 g/mol. Its IUPAC name is 3-(chloromethyl)-4-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-4-nitro-1H-pyridin-2-one
PubChem CID131187844
Molecular FormulaC6H5ClN2O3
Molecular Weight188.57 g/mol
Exact Mass188.00
IUPAC Name3-(chloromethyl)-4-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc([N+](=O)[O-])c1CCl
InChIInChI=1S/C6H5ClN2O3/c7-3-4-5(9(11)12)1-2-8-6(4)10/h1-2H,3H2,(H,8,10)
InChIKeyYWDSZRQWQAFNQI-UHFFFAOYSA-N
XLogP1.02
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.57
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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4-[(2-nitrophenyl)diazenyl]-2-oxo-1H-pyridine-3-carbonitrile
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5-fluoro-8-nitro-2H-isoquinolin-1-one
CID 82572142
5-bromo-8-nitro-2H-isoquinolin-1-one
CID 82572170
4-iodo-3-nitro-1H-pyridin-2-one
CID 177198093
2-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
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CID 54319685

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-nitro-1H-pyridin-2-one?
The IUPAC name of 3-(chloromethyl)-4-nitro-1H-pyridin-2-one (CID 131187844) is 3-(chloromethyl)-4-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-4-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-4-nitro-1H-pyridin-2-one is O=c1[nH]ccc([N+](=O)[O-])c1CCl.
What is the InChIKey of 3-(chloromethyl)-4-nitro-1H-pyridin-2-one?
The InChIKey is YWDSZRQWQAFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3/c7-3-4-5(9(11)12)1-2-8-6(4)10/h1-2H,3H2,(H,8,10).
What are the key properties of 3-(chloromethyl)-4-nitro-1H-pyridin-2-one?
3-(chloromethyl)-4-nitro-1H-pyridin-2-one has a molecular weight of 188.57 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-nitro-1H-pyridin-2-one is sourced from PubChem (CID 131187844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).