2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile

C15H14N4O3 — CID 82446948

IUPAC2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
SMILESCCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc(CC#N)c1=O
InChIInChI=1S/C15H14N4O3/c1-2-9-18-15(20)12(7-8-16)10-14(17-18)11-3-5-13(6-4-11)19(21)22/h3-6,10H,2,7,9H2,1H3
InChIKeyFGFUJGGPGGOBAQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.29
Rot. Bonds5

About 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile

2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile (PubChem CID 82446948) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
PubChem CID82446948
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
SMILESCCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc(CC#N)c1=O
InChIInChI=1S/C15H14N4O3/c1-2-9-18-15(20)12(7-8-16)10-14(17-18)11-3-5-13(6-4-11)19(21)22/h3-6,10H,2,7,9H2,1H3
InChIKeyFGFUJGGPGGOBAQ-UHFFFAOYSA-N
XLogP2.29
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
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-amino-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82467572
4-acetyl-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82446951
2-[3-oxo-2-propyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-4-yl]acetonitrile
CID 82446725
2-[6-(3-methoxyphenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446816
3-oxo-6-phenyl-2-propylpyridazine-4-carbonitrile
CID 82446579
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
CID 7665444
2-[6-(3,4-dimethylphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444849
6-(4-fluorophenyl)-3-oxo-2-propylpyridazine-4-carbonitrile
CID 82446730
5-chloro-1-ethyl-3-(4-nitrophenyl)pyrazole
CID 12061634
6-(4-fluorophenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446742
1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde
CID 84761305
6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446660

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile (CID 82446948) is 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile is CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc(CC#N)c1=O.
What is the InChIKey of 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile?
The InChIKey is FGFUJGGPGGOBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-2-9-18-15(20)12(7-8-16)10-14(17-18)11-3-5-13(6-4-11)19(21)22/h3-6,10H,2,7,9H2,1H3.
What are the key properties of 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile?
2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile has a molecular weight of 298.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile is sourced from PubChem (CID 82446948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).