(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile

C11H8N2O2 — CID 15061744

IUPAC(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
SMILESN#C/C=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O2/c12-9-3-1-2-4-10-5-7-11(8-6-10)13(14)15/h1-8H/b3-1+,4-2+
InChIKeyKLJDOYFGMJRNCY-ZPUQHVIOSA-N
MW200.20 g/mol
LogP2.69
Rot. Bonds3

About (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile

(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile (PubChem CID 15061744) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
PubChem CID15061744
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
SMILESN#C/C=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O2/c12-9-3-1-2-4-10-5-7-11(8-6-10)13(14)15/h1-8H/b3-1+,4-2+
InChIKeyKLJDOYFGMJRNCY-ZPUQHVIOSA-N
XLogP2.69
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
N-[3-[(1Z,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]phenyl]acetamide
CID 92526201
(2E,4E)-N-methoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 134907476
3-[2-(4-nitrophenyl)ethenyl]-1H-pyrrole
CID 67879707
(Z)-2-amino-3-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
CID 139048156
1-nitro-4-[(1E,3E,5E)-6-(4-propoxyphenyl)hexa-1,3,5-trienyl]benzene
CID 139039273

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile (CID 15061744) is (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile is N#C/C=C/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile?
The InChIKey is KLJDOYFGMJRNCY-ZPUQHVIOSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-9-3-1-2-4-10-5-7-11(8-6-10)13(14)15/h1-8H/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile?
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile has a molecular weight of 200.20 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 15061744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).