N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide

C12H9ClN4O4 — CID 115608630

IUPACN-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c1-21-9-3-2-7(6-8(9)17(19)20)12(18)14-11-5-4-10(13)15-16-11/h2-6H,1H3,(H,14,16,18)
InChIKeyWCIWVKPJRBFEQO-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.30
Rot. Bonds4

About N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide

N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 115608630) has the molecular formula C12H9ClN4O4 and a molecular weight of 308.68 g/mol. Its IUPAC name is N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide
PubChem CID115608630
Molecular FormulaC12H9ClN4O4
Molecular Weight308.68 g/mol
Exact Mass308.03
IUPAC NameN-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN4O4/c1-21-9-3-2-7(6-8(9)17(19)20)12(18)14-11-5-4-10(13)15-16-11/h2-6H,1H3,(H,14,16,18)
InChIKeyWCIWVKPJRBFEQO-UHFFFAOYSA-N
XLogP2.30
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.30
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-bromo-N-(6-chloropyridazin-3-yl)-3-nitrobenzamide
CID 115608655
N-(6-chloropyridazin-3-yl)-3-methyl-4-nitrobenzamide
CID 115608624
4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide
CID 56944158
4-methoxy-N-(4-methyl-2-pyridinyl)-3-nitrobenzamide
CID 739661
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931

Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide (CID 115608630) is N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc(Cl)nn2)cc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is WCIWVKPJRBFEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O4/c1-21-9-3-2-7(6-8(9)17(19)20)12(18)14-11-5-4-10(13)15-16-11/h2-6H,1H3,(H,14,16,18).
What are the key properties of N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide?
N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 308.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 115608630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).