(2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile

C18H16N2O2 — CID 134982824

IUPAC(2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile
SMILESCC(C)C1=CC=C/C(=C(\C#N)c2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C18H16N2O2/c1-13(2)14-4-3-5-15(7-6-14)18(12-19)16-8-10-17(11-9-16)20(21)22/h3-11,13H,1-2H3/b18-15-
InChIKeyQYUMOBVZVVOBJQ-SDXDJHTJSA-N
MW292.34 g/mol
LogP4.58
Rot. Bonds3

About (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile

(2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile (PubChem CID 134982824) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile
PubChem CID134982824
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile
SMILESCC(C)C1=CC=C/C(=C(\C#N)c2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C18H16N2O2/c1-13(2)14-4-3-5-15(7-6-14)18(12-19)16-8-10-17(11-9-16)20(21)22/h3-11,13H,1-2H3/b18-15-
InChIKeyQYUMOBVZVVOBJQ-SDXDJHTJSA-N
XLogP4.58
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.58
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'}

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Related Compounds

(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 58506756
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
cesium;hydride;4-nitrobenzoic acid
CID 174438488
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
4-nitrobenzoic acid;trimethylsilane
CID 175438853
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile (CID 134982824) is (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile is CC(C)C1=CC=C/C(=C(\C#N)c2ccc([N+](=O)[O-])cc2)C=C1.
What is the InChIKey of (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile?
The InChIKey is QYUMOBVZVVOBJQ-SDXDJHTJSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13(2)14-4-3-5-15(7-6-14)18(12-19)16-8-10-17(11-9-16)20(21)22/h3-11,13H,1-2H3/b18-15-.
What are the key properties of (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile?
(2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile has a molecular weight of 292.34 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-nitrophenyl)-2-(4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)acetonitrile is sourced from PubChem (CID 134982824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).