4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol

C8H13NO2 — CID 67024421

IUPAC4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol
SMILESNCCC1=CCC(O)(O)C=C1
InChIInChI=1S/C8H13NO2/c9-6-3-7-1-4-8(10,11)5-2-7/h1-2,4,10-11H,3,5-6,9H2
InChIKeyDTDUDTLLQVJIFG-UHFFFAOYSA-N
MW155.20 g/mol
LogP-0.10
Rot. Bonds2

About 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol

4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol (PubChem CID 67024421) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol
PubChem CID67024421
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol
SMILESNCCC1=CCC(O)(O)C=C1
InChIInChI=1S/C8H13NO2/c9-6-3-7-1-4-8(10,11)5-2-7/h1-2,4,10-11H,3,5-6,9H2
InChIKeyDTDUDTLLQVJIFG-UHFFFAOYSA-N
XLogP-0.10
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol (CID 67024421) is 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol is NCCC1=CCC(O)(O)C=C1.
What is the InChIKey of 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol?
The InChIKey is DTDUDTLLQVJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c9-6-3-7-1-4-8(10,11)5-2-7/h1-2,4,10-11H,3,5-6,9H2.
What are the key properties of 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol?
4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol has a molecular weight of 155.20 g/mol, XLogP of -0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 67024421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).