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

C6H5ClN2O3 — CID 131143628

IUPAC5-(chloromethyl)-2-nitro-1H-pyridin-4-one
SMILESO=c1cc([N+](=O)[O-])[nH]cc1CCl
InChIInChI=1S/C6H5ClN2O3/c7-2-4-3-8-6(9(11)12)1-5(4)10/h1,3H,2H2,(H,8,10)
InChIKeyWVSPGEMJXJFMBP-UHFFFAOYSA-N
MW188.57 g/mol
LogP1.02
Rot. Bonds2

About 5-(chloromethyl)-2-nitro-1H-pyridin-4-one

5-(chloromethyl)-2-nitro-1H-pyridin-4-one (PubChem CID 131143628) has the molecular formula C6H5ClN2O3 and a molecular weight of 188.57 g/mol. Its IUPAC name is 5-(chloromethyl)-2-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-nitro-1H-pyridin-4-one
PubChem CID131143628
Molecular FormulaC6H5ClN2O3
Molecular Weight188.57 g/mol
Exact Mass188.00
IUPAC Name5-(chloromethyl)-2-nitro-1H-pyridin-4-one
SMILESO=c1cc([N+](=O)[O-])[nH]cc1CCl
InChIInChI=1S/C6H5ClN2O3/c7-2-4-3-8-6(9(11)12)1-5(4)10/h1,3H,2H2,(H,8,10)
InChIKeyWVSPGEMJXJFMBP-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

2-bromo-5-(chloromethyl)-1H-pyridin-4-one
CID 131118774
2-nitro-5-(trifluoromethyl)-1H-pyridin-4-one
CID 130766616
3-(chloromethyl)-4-nitro-1H-indole
CID 130049366
6-(chloromethyl)-5-(difluoromethyl)-4-nitro-1H-pyridin-2-one
CID 118843765
4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
CID 130084323
1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene
CID 171006891
3-(chloromethyl)-4-nitrophenol
CID 15065078
5-(chloromethyl)-4-methyl-1H-pyridin-2-one
CID 102545705
3-(chloromethyl)-4-nitro-1H-pyridin-2-one
CID 131187844
5-(chloromethyl)-2-(difluoromethyl)-6-fluoro-3-nitropyridine
CID 130081475
5-chloro-7-methyl-3-nitro-1H-pyrrolo[3,2-b]pyridine
CID 131031894
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-nitro-1H-pyridin-4-one?
The IUPAC name of 5-(chloromethyl)-2-nitro-1H-pyridin-4-one (CID 131143628) is 5-(chloromethyl)-2-nitro-1H-pyridin-4-one.
What is the SMILES notation for 5-(chloromethyl)-2-nitro-1H-pyridin-4-one?
The canonical SMILES for 5-(chloromethyl)-2-nitro-1H-pyridin-4-one is O=c1cc([N+](=O)[O-])[nH]cc1CCl.
What is the InChIKey of 5-(chloromethyl)-2-nitro-1H-pyridin-4-one?
The InChIKey is WVSPGEMJXJFMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3/c7-2-4-3-8-6(9(11)12)1-5(4)10/h1,3H,2H2,(H,8,10).
What are the key properties of 5-(chloromethyl)-2-nitro-1H-pyridin-4-one?
5-(chloromethyl)-2-nitro-1H-pyridin-4-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 5-(chloromethyl)-2-nitro-1H-pyridin-4-one is sourced from PubChem (CID 131143628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).