N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide

C14H11N5O4 — CID 121079737

IUPACN-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n1ncccc1=O
InChIInChI=1S/C14H11N5O4/c1-9(18-13(20)3-2-6-16-18)14(21)17-12-5-4-11(19(22)23)7-10(12)8-15/h2-7,9H,1H3,(H,17,21)
InChIKeyFCXNJRHCPSAEQB-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.22
Rot. Bonds4

About N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide

N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide (PubChem CID 121079737) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide
PubChem CID121079737
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n1ncccc1=O
InChIInChI=1S/C14H11N5O4/c1-9(18-13(20)3-2-6-16-18)14(21)17-12-5-4-11(19(22)23)7-10(12)8-15/h2-7,9H,1H3,(H,17,21)
InChIKeyFCXNJRHCPSAEQB-UHFFFAOYSA-N
XLogP1.22
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-cyano-4-nitrophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076580
N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517992
N-(2-cyano-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534572
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
N-(2-methyl-4-nitrophenyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537233
(2S)-N-(3-chloro-2-methylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 51868316
(2S)-N-(2,3-dimethylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 51868310
N-(3,5-dichlorophenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 121079717
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
(2R)-N-(2-methoxy-5-methylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 51868313
N-(2-methoxy-5-methylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 45497099
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide (CID 121079737) is N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide is CC(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n1ncccc1=O.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide?
The InChIKey is FCXNJRHCPSAEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c1-9(18-13(20)3-2-6-16-18)14(21)17-12-5-4-11(19(22)23)7-10(12)8-15/h2-7,9H,1H3,(H,17,21).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide?
N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide has a molecular weight of 313.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide is sourced from PubChem (CID 121079737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).