3-amino-4,4-dimethylpent-2-enenitrile

C7H12N2 — CID 71322395

IUPAC3-amino-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(N)=CC#N
InChIInChI=1S/C7H12N2/c1-7(2,3)6(9)4-5-8/h4H,9H2,1-3H3
InChIKeyDPCUHGFSIXGSIH-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.40
Rot. Bonds

About 3-amino-4,4-dimethylpent-2-enenitrile

3-amino-4,4-dimethylpent-2-enenitrile (PubChem CID 71322395) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-amino-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name3-amino-4,4-dimethylpent-2-enenitrile
PubChem CID71322395
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-amino-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(N)=CC#N
InChIInChI=1S/C7H12N2/c1-7(2,3)6(9)4-5-8/h4H,9H2,1-3H3
InChIKeyDPCUHGFSIXGSIH-UHFFFAOYSA-N
XLogP1.40
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethylpent-2-enenitrile?
The IUPAC name of 3-amino-4,4-dimethylpent-2-enenitrile (CID 71322395) is 3-amino-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 3-amino-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for 3-amino-4,4-dimethylpent-2-enenitrile is CC(C)(C)C(N)=CC#N.
What is the InChIKey of 3-amino-4,4-dimethylpent-2-enenitrile?
The InChIKey is DPCUHGFSIXGSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-7(2,3)6(9)4-5-8/h4H,9H2,1-3H3.
What are the key properties of 3-amino-4,4-dimethylpent-2-enenitrile?
3-amino-4,4-dimethylpent-2-enenitrile has a molecular weight of 124.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 71322395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).