(2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile

C10H14N2 — CID 142913232

IUPAC(2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile
SMILESC/C=C\CC(/N=C/C)=C(/C)C#N
InChIInChI=1S/C10H14N2/c1-4-6-7-10(12-5-2)9(3)8-11/h4-6H,7H2,1-3H3/b6-4-,10-9+,12-5+
InChIKeyBGCGWDKYKVGQSF-RGFDLZRYSA-N
MW162.24 g/mol
LogP2.84
Rot. Bonds3

About (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile

(2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile (PubChem CID 142913232) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile.

Molecular Properties

Compound Name(2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile
PubChem CID142913232
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name(2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile
SMILESC/C=C\CC(/N=C/C)=C(/C)C#N
InChIInChI=1S/C10H14N2/c1-4-6-7-10(12-5-2)9(3)8-11/h4-6H,7H2,1-3H3/b6-4-,10-9+,12-5+
InChIKeyBGCGWDKYKVGQSF-RGFDLZRYSA-N
XLogP2.84
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile?
The IUPAC name of (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile (CID 142913232) is (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile.
What is the SMILES notation for (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile?
The canonical SMILES for (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile is C/C=C\CC(/N=C/C)=C(/C)C#N.
What is the InChIKey of (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile?
The InChIKey is BGCGWDKYKVGQSF-RGFDLZRYSA-N. The full InChI is InChI=1S/C10H14N2/c1-4-6-7-10(12-5-2)9(3)8-11/h4-6H,7H2,1-3H3/b6-4-,10-9+,12-5+.
What are the key properties of (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile?
(2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile has a molecular weight of 162.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-(ethylideneamino)-2-methylhepta-2,5-dienenitrile is sourced from PubChem (CID 142913232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).