ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate

C17H16N2O2 — CID 135007400

IUPACethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate
SMILES[C-]#[N+]C1([N+]#[C-])CC=C(C(=O)OCC)CC1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-4-21-16(20)14-10-11-17(18-2,19-3)15(12-14)13-8-6-5-7-9-13/h5-10,15H,4,11-12H2,1H3
InChIKeyUZNRDXBCZPIWDQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.59
Rot. Bonds3

About ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate

ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate (PubChem CID 135007400) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate
PubChem CID135007400
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Nameethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate
SMILES[C-]#[N+]C1([N+]#[C-])CC=C(C(=O)OCC)CC1c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-4-21-16(20)14-10-11-17(18-2,19-3)15(12-14)13-8-6-5-7-9-13/h5-10,15H,4,11-12H2,1H3
InChIKeyUZNRDXBCZPIWDQ-UHFFFAOYSA-N
XLogP3.59
TPSA35.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenyl-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 73015655
diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
CID 11439382
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate
CID 123653568
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
ethyl 2-benzyl-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 10682718
diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate
CID 11036890

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate (CID 135007400) is ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate is [C-]#[N+]C1([N+]#[C-])CC=C(C(=O)OCC)CC1c1ccccc1.
What is the InChIKey of ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate?
The InChIKey is UZNRDXBCZPIWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-4-21-16(20)14-10-11-17(18-2,19-3)15(12-14)13-8-6-5-7-9-13/h5-10,15H,4,11-12H2,1H3.
What are the key properties of ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate?
ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-diisocyano-5-phenylcyclohexene-1-carboxylate is sourced from PubChem (CID 135007400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).