(E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile

C13H17N3 — CID 163724715

IUPAC(E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile
SMILES[H]/N=C/C=C(/C#N)C1C=CC=C(N)[C@]1(C)CC
InChIInChI=1S/C13H17N3/c1-3-13(2)11(5-4-6-12(13)16)10(9-15)7-8-14/h4-8,11,14H,3,16H2,1-2H3/b10-7-,14-8+/t11?,13-/m1/s1
InChIKeyKUPBWJWQZPZEMZ-XTLJUVODSA-N
MW215.30 g/mol
LogP2.53
Rot. Bonds3

About (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile

(E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile (PubChem CID 163724715) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile
PubChem CID163724715
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile
SMILES[H]/N=C/C=C(/C#N)C1C=CC=C(N)[C@]1(C)CC
InChIInChI=1S/C13H17N3/c1-3-13(2)11(5-4-6-12(13)16)10(9-15)7-8-14/h4-8,11,14H,3,16H2,1-2H3/b10-7-,14-8+/t11?,13-/m1/s1
InChIKeyKUPBWJWQZPZEMZ-XTLJUVODSA-N
XLogP2.53
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile?
The IUPAC name of (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile (CID 163724715) is (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile.
What is the SMILES notation for (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile?
The canonical SMILES for (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile is [H]/N=C/C=C(/C#N)C1C=CC=C(N)[C@]1(C)CC.
What is the InChIKey of (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile?
The InChIKey is KUPBWJWQZPZEMZ-XTLJUVODSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-13(2)11(5-4-6-12(13)16)10(9-15)7-8-14/h4-8,11,14H,3,16H2,1-2H3/b10-7-,14-8+/t11?,13-/m1/s1.
What are the key properties of (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile?
(E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile has a molecular weight of 215.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(6R)-5-amino-6-ethyl-6-methylcyclohexa-2,4-dien-1-yl]-4-iminobut-2-enenitrile is sourced from PubChem (CID 163724715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).