(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile

C16H15N — CID 145403765

IUPAC(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/C2=CCCC=C2)cc1
InChIInChI=1S/C16H15N/c1-13-7-9-15(10-8-13)16(12-17)11-14-5-3-2-4-6-14/h3,5-11H,2,4H2,1H3/b16-11+
InChIKeyHPVZCRMBTPOGTA-LFIBNONCSA-N
MW221.30 g/mol
LogP4.18
Rot. Bonds2

About (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 145403765) has the molecular formula C16H15N and a molecular weight of 221.30 g/mol. Its IUPAC name is (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID145403765
Molecular FormulaC16H15N
Molecular Weight221.30 g/mol
Exact Mass221.12
IUPAC Name(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C/C2=CCCC=C2)cc1
InChIInChI=1S/C16H15N/c1-13-7-9-15(10-8-13)16(12-17)11-14-5-3-2-4-6-14/h3,5-11H,2,4H2,1H3/b16-11+
InChIKeyHPVZCRMBTPOGTA-LFIBNONCSA-N
XLogP4.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile;2-methyl-3-methylidenepent-1-ene
CID 145403764
1-(2-cyclohexa-1,5-dien-1-ylethenyl)-4-methylbenzene
CID 143018171
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954957
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375135
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436
(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374798

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile (CID 145403765) is (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C/C2=CCCC=C2)cc1.
What is the InChIKey of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is HPVZCRMBTPOGTA-LFIBNONCSA-N. The full InChI is InChI=1S/C16H15N/c1-13-7-9-15(10-8-13)16(12-17)11-14-5-3-2-4-6-14/h3,5-11H,2,4H2,1H3/b16-11+.
What are the key properties of (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 221.30 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclohexa-1,5-dien-1-yl-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 145403765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).