1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide

C16H18N4O4 — CID 39753441

IUPAC1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1=O
InChIInChI=1S/C16H18N4O4/c1-3-4-9-19-15(21)8-7-13(18-19)16(22)17-14-10-12(20(23)24)6-5-11(14)2/h5-8,10H,3-4,9H2,1-2H3,(H,17,22)
InChIKeyNBFGSOMRYPQWJZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.51
Rot. Bonds6

About 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide

1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 39753441) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID39753441
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1=O
InChIInChI=1S/C16H18N4O4/c1-3-4-9-19-15(21)8-7-13(18-19)16(22)17-14-10-12(20(23)24)6-5-11(14)2/h5-8,10H,3-4,9H2,1-2H3,(H,17,22)
InChIKeyNBFGSOMRYPQWJZ-UHFFFAOYSA-N
XLogP2.51
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.51
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

1-ethyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 121066878
1-butyl-N-(2-hydroxyphenyl)-6-oxopyridazine-3-carboxamide
CID 25474489
N-(3-acetamido-2-methylphenyl)-1-butyl-6-oxopyridazine-3-carboxamide
CID 134019234
1-butyl-N-(2,4-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 42161972
1-butyl-N-(2-chloro-4-iodophenyl)-6-oxopyridazine-3-carboxamide
CID 55677510
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283472
N-(3-acetamidophenyl)-1-butyl-6-oxopyridazine-3-carboxamide
CID 18081113
N-(4-amino-3,5-dichlorophenyl)-1-butyl-6-oxopyridazine-3-carboxamide
CID 51266108
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
3-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylbenzoic acid
CID 119219316
1-methyl-N-(2-methyl-5-nitrophenyl)-2-oxopyridine-4-carboxamide
CID 103610887
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide (CID 39753441) is 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1=O.
What is the InChIKey of 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is NBFGSOMRYPQWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-3-4-9-19-15(21)8-7-13(18-19)16(22)17-14-10-12(20(23)24)6-5-11(14)2/h5-8,10H,3-4,9H2,1-2H3,(H,17,22).
What are the key properties of 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide?
1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 39753441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).