(1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile

C10H11N — CID 146499136

IUPAC(1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESC=CC1=CC(C)[C@@H](C#N)C=C1
InChIInChI=1S/C10H11N/c1-3-9-4-5-10(7-11)8(2)6-9/h3-6,8,10H,1H2,2H3/t8?,10-/m1/s1
InChIKeyHDKJZDDUAFMHNX-LHIURRSHSA-N
MW145.20 g/mol
LogP2.44
Rot. Bonds1

About (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile

(1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 146499136) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID146499136
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name(1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESC=CC1=CC(C)[C@@H](C#N)C=C1
InChIInChI=1S/C10H11N/c1-3-9-4-5-10(7-11)8(2)6-9/h3-6,8,10H,1H2,2H3/t8?,10-/m1/s1
InChIKeyHDKJZDDUAFMHNX-LHIURRSHSA-N
XLogP2.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile (CID 146499136) is (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile is C=CC1=CC(C)[C@@H](C#N)C=C1.
What is the InChIKey of (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is HDKJZDDUAFMHNX-LHIURRSHSA-N. The full InChI is InChI=1S/C10H11N/c1-3-9-4-5-10(7-11)8(2)6-9/h3-6,8,10H,1H2,2H3/t8?,10-/m1/s1.
What are the key properties of (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile?
(1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 145.20 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-ethenyl-6-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 146499136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).