(2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile

C10H14N2 — CID 137427487

IUPAC(2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile
SMILESC/C=C(C#N)\C(N)=C/C=C(C)C
InChIInChI=1S/C10H14N2/c1-4-9(7-11)10(12)6-5-8(2)3/h4-6H,12H2,1-3H3/b9-4-,10-6+
InChIKeyZACVZVUTIVYFLO-DMPXSMTGSA-N
MW162.24 g/mol
LogP2.27
Rot. Bonds2

About (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile

(2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile (PubChem CID 137427487) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile
PubChem CID137427487
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name(2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile
SMILESC/C=C(C#N)\C(N)=C/C=C(C)C
InChIInChI=1S/C10H14N2/c1-4-9(7-11)10(12)6-5-8(2)3/h4-6H,12H2,1-3H3/b9-4-,10-6+
InChIKeyZACVZVUTIVYFLO-DMPXSMTGSA-N
XLogP2.27
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile?
The IUPAC name of (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile (CID 137427487) is (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile is C/C=C(C#N)\C(N)=C/C=C(C)C.
What is the InChIKey of (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile?
The InChIKey is ZACVZVUTIVYFLO-DMPXSMTGSA-N. The full InChI is InChI=1S/C10H14N2/c1-4-9(7-11)10(12)6-5-8(2)3/h4-6H,12H2,1-3H3/b9-4-,10-6+.
What are the key properties of (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile?
(2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile has a molecular weight of 162.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-amino-2-ethylidene-6-methylhepta-3,5-dienenitrile is sourced from PubChem (CID 137427487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).