4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one

C12H11ClN4O3 — CID 47281920

IUPAC4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one
SMILESCn1ncc(NCc2ccccc2[N+](=O)[O-])c(Cl)c1=O
InChIInChI=1S/C12H11ClN4O3/c1-16-12(18)11(13)9(7-15-16)14-6-8-4-2-3-5-10(8)17(19)20/h2-5,7,14H,6H2,1H3
InChIKeyRADMEFQIGXTRIW-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.95
Rot. Bonds4

About 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one

4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one (PubChem CID 47281920) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one
PubChem CID47281920
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one
SMILESCn1ncc(NCc2ccccc2[N+](=O)[O-])c(Cl)c1=O
InChIInChI=1S/C12H11ClN4O3/c1-16-12(18)11(13)9(7-15-16)14-6-8-4-2-3-5-10(8)17(19)20/h2-5,7,14H,6H2,1H3
InChIKeyRADMEFQIGXTRIW-UHFFFAOYSA-N
XLogP1.95
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-5-[(2-ethylphenyl)methylamino]-2-methylpyridazin-3-one
CID 115644108
4-chloro-5-[(2-methoxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 33286975
4-chloro-5-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpyridazin-3-one
CID 104576609
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine
CID 79579430
4-chloro-5-[(2,5-difluorophenyl)methylamino]-2-methylpyridazin-3-one
CID 115613225
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
4-chloro-2-methyl-5-[(2-methyl-2-phenylpropyl)amino]pyridazin-3-one
CID 47174554
4-chloro-2-methyl-5-(2-phenylethylamino)pyridazin-3-one
CID 33286649
4-methyl-N-[(2-nitrophenyl)methyl]pyridin-3-amine
CID 63329672
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one (CID 47281920) is 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one is Cn1ncc(NCc2ccccc2[N+](=O)[O-])c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one?
The InChIKey is RADMEFQIGXTRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-16-12(18)11(13)9(7-15-16)14-6-8-4-2-3-5-10(8)17(19)20/h2-5,7,14H,6H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one?
4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one has a molecular weight of 294.70 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[(2-nitrophenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 47281920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).