2-amino-6-methylhept-5-enenitrile

C8H14N2 — CID 18680220

IUPAC2-amino-6-methylhept-5-enenitrile
SMILESCC(C)=CCCC(N)C#N
InChIInChI=1S/C8H14N2/c1-7(2)4-3-5-8(10)6-9/h4,8H,3,5,10H2,1-2H3
InChIKeyIBMCJRGFIAZQRK-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds3

About 2-amino-6-methylhept-5-enenitrile

2-amino-6-methylhept-5-enenitrile (PubChem CID 18680220) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-amino-6-methylhept-5-enenitrile.

Molecular Properties

Compound Name2-amino-6-methylhept-5-enenitrile
PubChem CID18680220
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name2-amino-6-methylhept-5-enenitrile
SMILESCC(C)=CCCC(N)C#N
InChIInChI=1S/C8H14N2/c1-7(2)4-3-5-8(10)6-9/h4,8H,3,5,10H2,1-2H3
InChIKeyIBMCJRGFIAZQRK-UHFFFAOYSA-N
XLogP1.58
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methylhept-5-enenitrile?
The IUPAC name of 2-amino-6-methylhept-5-enenitrile (CID 18680220) is 2-amino-6-methylhept-5-enenitrile.
What is the SMILES notation for 2-amino-6-methylhept-5-enenitrile?
The canonical SMILES for 2-amino-6-methylhept-5-enenitrile is CC(C)=CCCC(N)C#N.
What is the InChIKey of 2-amino-6-methylhept-5-enenitrile?
The InChIKey is IBMCJRGFIAZQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-7(2)4-3-5-8(10)6-9/h4,8H,3,5,10H2,1-2H3.
What are the key properties of 2-amino-6-methylhept-5-enenitrile?
2-amino-6-methylhept-5-enenitrile has a molecular weight of 138.21 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methylhept-5-enenitrile is sourced from PubChem (CID 18680220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).