N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide

C18H22N4O4 — CID 20516927

IUPACN-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4/c1-11-9-16(23)20-21-17(11)13-7-8-14(15(10-13)22(25)26)19-18(24)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,19,24)(H,20,23)
InChIKeyMHOOLYDOOYSFBQ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.97
Rot. Bonds4

About N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide

N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide (PubChem CID 20516927) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
PubChem CID20516927
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
SMILESCC1CC(=O)NN=C1c1ccc(NC(=O)C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4/c1-11-9-16(23)20-21-17(11)13-7-8-14(15(10-13)22(25)26)19-18(24)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,19,24)(H,20,23)
InChIKeyMHOOLYDOOYSFBQ-UHFFFAOYSA-N
XLogP2.97
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.97
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

3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459484
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
CID 57214828
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459466
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
3-[1-(cyclohexanecarbonyl)benzotriazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 3070042
N-[4-[(6E)-6-ethylidene-4-methyl-4,5-dihydro-1H-pyridazin-3-yl]phenyl]cyclohexanecarboxamide
CID 142149834
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
N-(4-bromo-2-nitrophenyl)piperidine-4-carboxamide
CID 43711563
N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83193364
methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide
CID 173392394
N-(2-hydroxy-4-nitrophenyl)cyclooctanecarboxamide
CID 107745413
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459478

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide (CID 20516927) is N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide is CC1CC(=O)NN=C1c1ccc(NC(=O)C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide?
The InChIKey is MHOOLYDOOYSFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11-9-16(23)20-21-17(11)13-7-8-14(15(10-13)22(25)26)19-18(24)12-5-3-2-4-6-12/h7-8,10-12H,2-6,9H2,1H3,(H,19,24)(H,20,23).
What are the key properties of N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide?
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide has a molecular weight of 358.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide is sourced from PubChem (CID 20516927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).