(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile

C12H7F3N2O2 — CID 101225984

IUPAC(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile
SMILESN#C/C=C(\C=C\c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C12H7F3N2O2/c13-12(14,15)10(6-7-16)5-4-9-2-1-3-11(8-9)17(18)19/h1-6,8H/b5-4+,10-6+
InChIKeySNNDXDVSICFQRU-UMCKCUICSA-N
MW268.19 g/mol
LogP3.62
Rot. Bonds3

About (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile

(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile (PubChem CID 101225984) has the molecular formula C12H7F3N2O2 and a molecular weight of 268.19 g/mol. Its IUPAC name is (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile
PubChem CID101225984
Molecular FormulaC12H7F3N2O2
Molecular Weight268.19 g/mol
Exact Mass268.05
IUPAC Name(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile
SMILESN#C/C=C(\C=C\c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C12H7F3N2O2/c13-12(14,15)10(6-7-16)5-4-9-2-1-3-11(8-9)17(18)19/h1-6,8H/b5-4+,10-6+
InChIKeySNNDXDVSICFQRU-UMCKCUICSA-N
XLogP3.62
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 53.62
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

(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile (CID 101225984) is (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile is N#C/C=C(\C=C\c1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile?
The InChIKey is SNNDXDVSICFQRU-UMCKCUICSA-N. The full InChI is InChI=1S/C12H7F3N2O2/c13-12(14,15)10(6-7-16)5-4-9-2-1-3-11(8-9)17(18)19/h1-6,8H/b5-4+,10-6+.
What are the key properties of (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile?
(2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile has a molecular weight of 268.19 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3-nitrophenyl)-3-(trifluoromethyl)penta-2,4-dienenitrile is sourced from PubChem (CID 101225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).