2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene

C9H11N3 — CID 174358301

IUPAC2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene
SMILESC=C(C)C#N.C=CC.N#CC#N
InChIInChI=1S/C4H5N.C3H6.C2N2/c1-4(2)3-5;1-3-2;3-1-2-4/h1H2,2H3;3H,1H2,2H3;
InChIKeyLJJFSSPYWDRNIA-UHFFFAOYSA-N
MW161.21 g/mol
LogP2.31
Rot. Bonds

About 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene

2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene (PubChem CID 174358301) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene.

Molecular Properties

Compound Name2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene
PubChem CID174358301
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene
SMILESC=C(C)C#N.C=CC.N#CC#N
InChIInChI=1S/C4H5N.C3H6.C2N2/c1-4(2)3-5;1-3-2;3-1-2-4/h1H2,2H3;3H,1H2,2H3;
InChIKeyLJJFSSPYWDRNIA-UHFFFAOYSA-N
XLogP2.31
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene?
The IUPAC name of 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene (CID 174358301) is 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene.
What is the SMILES notation for 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene?
The canonical SMILES for 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene is C=C(C)C#N.C=CC.N#CC#N.
What is the InChIKey of 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene?
The InChIKey is LJJFSSPYWDRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C3H6.C2N2/c1-4(2)3-5;1-3-2;3-1-2-4/h1H2,2H3;3H,1H2,2H3;.
What are the key properties of 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene?
2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene has a molecular weight of 161.21 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enenitrile;oxalonitrile;prop-1-ene is sourced from PubChem (CID 174358301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).