3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile

C11H14N2 — CID 70582647

IUPAC3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile
SMILESCCNC1=CC(C=CC#N)CC=C1
InChIInChI=1S/C11H14N2/c1-2-13-11-7-3-5-10(9-11)6-4-8-12/h3-4,6-7,9-10,13H,2,5H2,1H3
InChIKeyJARSLPDUJATNTH-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.14
Rot. Bonds3

About 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile

3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile (PubChem CID 70582647) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile
PubChem CID70582647
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile
SMILESCCNC1=CC(C=CC#N)CC=C1
InChIInChI=1S/C11H14N2/c1-2-13-11-7-3-5-10(9-11)6-4-8-12/h3-4,6-7,9-10,13H,2,5H2,1H3
InChIKeyJARSLPDUJATNTH-UHFFFAOYSA-N
XLogP2.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile?
The IUPAC name of 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile (CID 70582647) is 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile?
The canonical SMILES for 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile is CCNC1=CC(C=CC#N)CC=C1.
What is the InChIKey of 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile?
The InChIKey is JARSLPDUJATNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-13-11-7-3-5-10(9-11)6-4-8-12/h3-4,6-7,9-10,13H,2,5H2,1H3.
What are the key properties of 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile?
3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile has a molecular weight of 174.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)cyclohexa-2,4-dien-1-yl]prop-2-enenitrile is sourced from PubChem (CID 70582647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).