2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile

C12H8N4O3 — CID 7665444

IUPAC2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
SMILESN#CCn1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIInChI=1S/C12H8N4O3/c13-7-8-15-12(17)6-5-11(14-15)9-1-3-10(4-2-9)16(18)19/h1-6H,8H2
InChIKeyBOJLFFFWUMDEOV-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.34
Rot. Bonds3

About 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile

2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile (PubChem CID 7665444) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
PubChem CID7665444
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
SMILESN#CCn1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIInChI=1S/C12H8N4O3/c13-7-8-15-12(17)6-5-11(14-15)9-1-3-10(4-2-9)16(18)19/h1-6H,8H2
InChIKeyBOJLFFFWUMDEOV-UHFFFAOYSA-N
XLogP1.34
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.34
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

2-(2-morpholin-4-yl-2-oxoethyl)-6-(4-nitrophenyl)pyridazin-3-one
CID 7665412
2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446948
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 7665455
N-(4-nitrophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)acetamide
CID 121052626
6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663565
4-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105450
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
6-(furan-2-yl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
CID 7659492
5-chloro-1-ethyl-3-(4-nitrophenyl)pyrazole
CID 12061634
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121033533
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile (CID 7665444) is 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile is N#CCn1nc(-c2ccc([N+](=O)[O-])cc2)ccc1=O.
What is the InChIKey of 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile?
The InChIKey is BOJLFFFWUMDEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c13-7-8-15-12(17)6-5-11(14-15)9-1-3-10(4-2-9)16(18)19/h1-6H,8H2.
What are the key properties of 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile?
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile has a molecular weight of 256.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile is sourced from PubChem (CID 7665444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).