2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol

C12H14N2O — CID 174821956

IUPAC2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol
SMILESNC1(N)C=CC(c2ccccc2O)=CC1
InChIInChI=1S/C12H14N2O/c13-12(14)7-5-9(6-8-12)10-3-1-2-4-11(10)15/h1-7,15H,8,13-14H2
InChIKeyMIZQOGXGPVFHKF-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.35
Rot. Bonds1

About 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol

2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol (PubChem CID 174821956) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol.

Molecular Properties

Compound Name2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol
PubChem CID174821956
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol
SMILESNC1(N)C=CC(c2ccccc2O)=CC1
InChIInChI=1S/C12H14N2O/c13-12(14)7-5-9(6-8-12)10-3-1-2-4-11(10)15/h1-7,15H,8,13-14H2
InChIKeyMIZQOGXGPVFHKF-UHFFFAOYSA-N
XLogP1.35
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)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-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol?
The IUPAC name of 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol (CID 174821956) is 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol.
What is the SMILES notation for 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol?
The canonical SMILES for 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol is NC1(N)C=CC(c2ccccc2O)=CC1.
What is the InChIKey of 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol?
The InChIKey is MIZQOGXGPVFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-12(14)7-5-9(6-8-12)10-3-1-2-4-11(10)15/h1-7,15H,8,13-14H2.
What are the key properties of 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol?
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol has a molecular weight of 202.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol is sourced from PubChem (CID 174821956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).