2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one

C12H10ClN3O3 — CID 62923890

IUPAC2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H10ClN3O3/c1-8-2-5-12(17)15(14-8)7-9-3-4-10(13)11(6-9)16(18)19/h2-6H,7H2,1H3
InChIKeyBENGMFONUGBOEV-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.16
Rot. Bonds3

About 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one

2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 62923890) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
PubChem CID62923890
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H10ClN3O3/c1-8-2-5-12(17)15(14-8)7-9-3-4-10(13)11(6-9)16(18)19/h2-6H,7H2,1H3
InChIKeyBENGMFONUGBOEV-UHFFFAOYSA-N
XLogP2.16
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.16
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

2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
3-[(4-chloro-3-nitrophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 63800342
3-[(4-chloro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340486
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
CID 66308691
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one
CID 107351873
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 43350320
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]-4,6-dimethylpyridine
CID 102924528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one (CID 62923890) is 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(Cc2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is BENGMFONUGBOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-8-2-5-12(17)15(14-8)7-9-3-4-10(13)11(6-9)16(18)19/h2-6H,7H2,1H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one?
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 279.68 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 62923890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).