4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile

C14H7N5O3 — CID 42647818

IUPAC4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H7N5O3/c15-6-11(7-16)14(8-17,9-18)5-13(20)10-2-1-3-12(4-10)19(21)22/h1-4,11H,5H2
InChIKeyNXFLHPYIOBSMEN-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.86
Rot. Bonds5

About 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile

4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile (PubChem CID 42647818) has the molecular formula C14H7N5O3 and a molecular weight of 293.24 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile
PubChem CID42647818
Molecular FormulaC14H7N5O3
Molecular Weight293.24 g/mol
Exact Mass293.05
IUPAC Name4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H7N5O3/c15-6-11(7-16)14(8-17,9-18)5-13(20)10-2-1-3-12(4-10)19(21)22/h1-4,11H,5H2
InChIKeyNXFLHPYIOBSMEN-UHFFFAOYSA-N
XLogP1.86
TPSA155.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-methyl-3-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62051688
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 1352975

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile (CID 42647818) is 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile is N#CC(C#N)C(C#N)(C#N)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile?
The InChIKey is NXFLHPYIOBSMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5O3/c15-6-11(7-16)14(8-17,9-18)5-13(20)10-2-1-3-12(4-10)19(21)22/h1-4,11H,5H2.
What are the key properties of 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile?
4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile has a molecular weight of 293.24 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-4-oxobutane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 42647818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).