(2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile

C9H12N2 — CID 137434636

IUPAC(2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile
SMILESC=C(C)/C=C\C(N)=C(/C)C#N
InChIInChI=1S/C9H12N2/c1-7(2)4-5-9(11)8(3)6-10/h4-5H,1,11H2,2-3H3/b5-4-,9-8-
InChIKeyOBZCWDSPCLRANH-WPAMCMATSA-N
MW148.21 g/mol
LogP1.87
Rot. Bonds2

About (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile

(2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile (PubChem CID 137434636) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile
PubChem CID137434636
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile
SMILESC=C(C)/C=C\C(N)=C(/C)C#N
InChIInChI=1S/C9H12N2/c1-7(2)4-5-9(11)8(3)6-10/h4-5H,1,11H2,2-3H3/b5-4-,9-8-
InChIKeyOBZCWDSPCLRANH-WPAMCMATSA-N
XLogP1.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.87
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 (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile?
The IUPAC name of (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile (CID 137434636) is (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile.
What is the SMILES notation for (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile?
The canonical SMILES for (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile is C=C(C)/C=C\C(N)=C(/C)C#N.
What is the InChIKey of (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile?
The InChIKey is OBZCWDSPCLRANH-WPAMCMATSA-N. The full InChI is InChI=1S/C9H12N2/c1-7(2)4-5-9(11)8(3)6-10/h4-5H,1,11H2,2-3H3/b5-4-,9-8-.
What are the key properties of (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile?
(2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile has a molecular weight of 148.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 137434636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).