2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile

C12H7N3O2 — CID 5382806

IUPAC2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2/c13-8-11(9-14)5-1-3-10-4-2-6-12(7-10)15(16)17/h1-7H/b3-1+
InChIKeySUUDBEARADVQJK-HNQUOIGGSA-N
MW225.21 g/mol
LogP2.58
Rot. Bonds3

About 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile

2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile (PubChem CID 5382806) has the molecular formula C12H7N3O2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
PubChem CID5382806
Molecular FormulaC12H7N3O2
Molecular Weight225.21 g/mol
Exact Mass225.05
IUPAC Name2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O2/c13-8-11(9-14)5-1-3-10-4-2-6-12(7-10)15(16)17/h1-7H/b3-1+
InChIKeySUUDBEARADVQJK-HNQUOIGGSA-N
XLogP2.58
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
3-(3-nitrophenyl)prop-2-enamide
CID 692292
3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6083649
(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 101225984
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
N-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile (CID 5382806) is 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is SUUDBEARADVQJK-HNQUOIGGSA-N. The full InChI is InChI=1S/C12H7N3O2/c13-8-11(9-14)5-1-3-10-4-2-6-12(7-10)15(16)17/h1-7H/b3-1+.
What are the key properties of 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 225.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5382806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).