2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile

C10H13N — CID 129089439

IUPAC2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile
SMILESCCC1=CC=C(CC#N)CC1
InChIInChI=1S/C10H13N/c1-2-9-3-5-10(6-4-9)7-8-11/h3,5H,2,4,6-7H2,1H3
InChIKeyDPXCXRMCBKDWOK-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.96
Rot. Bonds2

About 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile

2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile (PubChem CID 129089439) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile
PubChem CID129089439
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile
SMILESCCC1=CC=C(CC#N)CC1
InChIInChI=1S/C10H13N/c1-2-9-3-5-10(6-4-9)7-8-11/h3,5H,2,4,6-7H2,1H3
InChIKeyDPXCXRMCBKDWOK-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile?
The IUPAC name of 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile (CID 129089439) is 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile is CCC1=CC=C(CC#N)CC1.
What is the InChIKey of 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile?
The InChIKey is DPXCXRMCBKDWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-2-9-3-5-10(6-4-9)7-8-11/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile?
2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile has a molecular weight of 147.22 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile is sourced from PubChem (CID 129089439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).