4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol

C12H17NO2 — CID 69194228

IUPAC4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol
SMILESC=CCN(CC=C)C1(O)C=CC(O)=CC1
InChIInChI=1S/C12H17NO2/c1-3-9-13(10-4-2)12(15)7-5-11(14)6-8-12/h3-7,14-15H,1-2,8-10H2
InChIKeyAQBGPPBQBRMYLZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.75
Rot. Bonds5

About 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol

4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol (PubChem CID 69194228) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol
PubChem CID69194228
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol
SMILESC=CCN(CC=C)C1(O)C=CC(O)=CC1
InChIInChI=1S/C12H17NO2/c1-3-9-13(10-4-2)12(15)7-5-11(14)6-8-12/h3-7,14-15H,1-2,8-10H2
InChIKeyAQBGPPBQBRMYLZ-UHFFFAOYSA-N
XLogP1.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol (CID 69194228) is 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol is C=CCN(CC=C)C1(O)C=CC(O)=CC1.
What is the InChIKey of 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol?
The InChIKey is AQBGPPBQBRMYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9-13(10-4-2)12(15)7-5-11(14)6-8-12/h3-7,14-15H,1-2,8-10H2.
What are the key properties of 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol?
4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol has a molecular weight of 207.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 69194228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).