5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one

C12H11ClN4O3 — CID 32802360

IUPAC5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-16(10-6-14-15-12(18)11(10)13)7-8-4-2-3-5-9(8)17(19)20/h2-6H,7H2,1H3,(H,15,18)
InChIKeyPLVRACGVHQFWKO-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.97
Rot. Bonds4

About 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one

5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one (PubChem CID 32802360) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one
PubChem CID32802360
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-16(10-6-14-15-12(18)11(10)13)7-8-4-2-3-5-9(8)17(19)20/h2-6H,7H2,1H3,(H,15,18)
InChIKeyPLVRACGVHQFWKO-UHFFFAOYSA-N
XLogP1.97
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
CID 122144233
5-chloro-4-(N-ethylanilino)-1H-pyridazin-6-one
CID 82214020
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
2-chloro-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-thiazole-5-sulfonamide
CID 61045396
methyl 5-chloro-2-cyclopropyl-6-[methyl-[(2-nitrophenyl)methyl]amino]pyrimidine-4-carboxylate
CID 58220576
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 61415070
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 9182584
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277
4-[1-aminopropan-2-yl(methyl)amino]-5-chloro-1H-pyridazin-6-one
CID 127006864
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one (CID 32802360) is 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one is CN(Cc1ccccc1[N+](=O)[O-])c1cn[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one?
The InChIKey is PLVRACGVHQFWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-16(10-6-14-15-12(18)11(10)13)7-8-4-2-3-5-9(8)17(19)20/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one?
5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one has a molecular weight of 294.70 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 32802360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).