methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate

C17H17NO2 — CID 134969244

IUPACmethyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C#N)(C(=O)OC)/C1=C/c1ccccc1
InChIInChI=1S/C17H17NO2/c1-13-7-6-10-17(12-18,16(19)20-2)15(13)11-14-8-4-3-5-9-14/h3-5,8-9,11H,1,6-7,10H2,2H3/b15-11+
InChIKeyPAQNTWLWNOONMS-RVDMUPIBSA-N
MW267.33 g/mol
LogP3.49
Rot. Bonds2

About methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate

methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate (PubChem CID 134969244) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate
PubChem CID134969244
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C#N)(C(=O)OC)/C1=C/c1ccccc1
InChIInChI=1S/C17H17NO2/c1-13-7-6-10-17(12-18,16(19)20-2)15(13)11-14-8-4-3-5-9-14/h3-5,8-9,11H,1,6-7,10H2,2H3/b15-11+
InChIKeyPAQNTWLWNOONMS-RVDMUPIBSA-N
XLogP3.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (2E)-3-methylidene-2-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexane-1,1-dicarboxylate
CID 11176775
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
dimethyl (4E)-4-benzylidene-5-methylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 101086457
dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
CID 139038220
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
methyl 2-phenylspiro[2.3]hexane-2-carboxylate
CID 134589125
methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate
CID 13479340
dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 132523819
methyl 4,5-dicyano-6-methoxy-2-phenyl-2,3-dihydropyran-4-carboxylate
CID 12883098
methyl (1R,2E)-2-benzylidene-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 102295275
methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate (CID 134969244) is methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate is C=C1CCCC(C#N)(C(=O)OC)/C1=C/c1ccccc1.
What is the InChIKey of methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate?
The InChIKey is PAQNTWLWNOONMS-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H17NO2/c1-13-7-6-10-17(12-18,16(19)20-2)15(13)11-14-8-4-3-5-9-14/h3-5,8-9,11H,1,6-7,10H2,2H3/b15-11+.
What are the key properties of methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate?
methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-benzylidene-1-cyano-3-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 134969244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).