2-methylidenepropanedinitrile;phenol

C10H8N2O — CID 174971122

IUPAC2-methylidenepropanedinitrile;phenol
SMILESC=C(C#N)C#N.Oc1ccccc1
InChIInChI=1S/C6H6O.C4H2N2/c7-6-4-2-1-3-5-6;1-4(2-5)3-6/h1-5,7H;1H2
InChIKeyGRWFYEDYONIAGD-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.98
Rot. Bonds

About 2-methylidenepropanedinitrile;phenol

2-methylidenepropanedinitrile;phenol (PubChem CID 174971122) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-methylidenepropanedinitrile;phenol.

Molecular Properties

Compound Name2-methylidenepropanedinitrile;phenol
PubChem CID174971122
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-methylidenepropanedinitrile;phenol
SMILESC=C(C#N)C#N.Oc1ccccc1
InChIInChI=1S/C6H6O.C4H2N2/c7-6-4-2-1-3-5-6;1-4(2-5)3-6/h1-5,7H;1H2
InChIKeyGRWFYEDYONIAGD-UHFFFAOYSA-N
XLogP1.98
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylidenepropanedinitrile;phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepropanedinitrile;phenol?
The IUPAC name of 2-methylidenepropanedinitrile;phenol (CID 174971122) is 2-methylidenepropanedinitrile;phenol.
What is the SMILES notation for 2-methylidenepropanedinitrile;phenol?
The canonical SMILES for 2-methylidenepropanedinitrile;phenol is C=C(C#N)C#N.Oc1ccccc1.
What is the InChIKey of 2-methylidenepropanedinitrile;phenol?
The InChIKey is GRWFYEDYONIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C4H2N2/c7-6-4-2-1-3-5-6;1-4(2-5)3-6/h1-5,7H;1H2.
What are the key properties of 2-methylidenepropanedinitrile;phenol?
2-methylidenepropanedinitrile;phenol has a molecular weight of 172.19 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepropanedinitrile;phenol is sourced from PubChem (CID 174971122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).