3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide

C18H14N4O4 — CID 49035359

IUPAC3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O4/c1-11-9-13(5-7-16(11)22(25)26)18(24)19-14-4-2-3-12(10-14)15-6-8-17(23)21-20-15/h2-10H,1H3,(H,19,24)(H,21,23)
InChIKeyORPRBOYCPSQAAW-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.91
Rot. Bonds4

About 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide

3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide (PubChem CID 49035359) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
PubChem CID49035359
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O4/c1-11-9-13(5-7-16(11)22(25)26)18(24)19-14-4-2-3-12(10-14)15-6-8-17(23)21-20-15/h2-10H,1H3,(H,19,24)(H,21,23)
InChIKeyORPRBOYCPSQAAW-UHFFFAOYSA-N
XLogP2.91
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
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

4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 108747774
3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532180
3,4-difluoro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49034784
4-bromo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035283
3-fluoro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035357
3-methyl-N-[3-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 5234322
4-(4-methylpyrazol-1-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49033681
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 40506233
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[3-[[3-(6-oxo-1H-pyridazin-3-yl)benzoyl]amino]phenyl]pyrimidine-2-carboxamide
CID 167918564
ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate
CID 108769827

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide (CID 49035359) is 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide is Cc1cc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
The InChIKey is ORPRBOYCPSQAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-11-9-13(5-7-16(11)22(25)26)18(24)19-14-4-2-3-12(10-14)15-6-8-17(23)21-20-15/h2-10H,1H3,(H,19,24)(H,21,23).
What are the key properties of 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide?
3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide has a molecular weight of 350.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide is sourced from PubChem (CID 49035359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).