(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile

C10H12N2 — CID 167264214

IUPAC(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile
SMILESC=C(C#N)CC(=C)/C=C\C=N\C
InChIInChI=1S/C10H12N2/c1-9(5-4-6-12-3)7-10(2)8-11/h4-6H,1-2,7H2,3H3/b5-4-,12-6+
InChIKeyTWKPYJUKFWUYIT-QENXGIAESA-N
MW160.22 g/mol
LogP2.27
Rot. Bonds4

About (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile

(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile (PubChem CID 167264214) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile.

Molecular Properties

Compound Name(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile
PubChem CID167264214
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile
SMILESC=C(C#N)CC(=C)/C=C\C=N\C
InChIInChI=1S/C10H12N2/c1-9(5-4-6-12-3)7-10(2)8-11/h4-6H,1-2,7H2,3H3/b5-4-,12-6+
InChIKeyTWKPYJUKFWUYIT-QENXGIAESA-N
XLogP2.27
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.27
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile?
The IUPAC name of (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile (CID 167264214) is (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile.
What is the SMILES notation for (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile?
The canonical SMILES for (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile is C=C(C#N)CC(=C)/C=C\C=N\C.
What is the InChIKey of (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile?
The InChIKey is TWKPYJUKFWUYIT-QENXGIAESA-N. The full InChI is InChI=1S/C10H12N2/c1-9(5-4-6-12-3)7-10(2)8-11/h4-6H,1-2,7H2,3H3/b5-4-,12-6+.
What are the key properties of (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile?
(Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile has a molecular weight of 160.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,4-dimethylidene-7-methyliminohept-5-enenitrile is sourced from PubChem (CID 167264214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).