1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol

C6H8ClNO2 — CID 175590373

IUPAC1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol
SMILESNC1(O)C=CC(Cl)=C(O)C1
InChIInChI=1S/C6H8ClNO2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3,8H2
InChIKeyMIGOHXSZOPVESA-UHFFFAOYSA-N
MW161.59 g/mol
LogP0.60
Rot. Bonds

About 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol

1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol (PubChem CID 175590373) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol
PubChem CID175590373
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol
SMILESNC1(O)C=CC(Cl)=C(O)C1
InChIInChI=1S/C6H8ClNO2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3,8H2
InChIKeyMIGOHXSZOPVESA-UHFFFAOYSA-N
XLogP0.60
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 50.60
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 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol (CID 175590373) is 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol is NC1(O)C=CC(Cl)=C(O)C1.
What is the InChIKey of 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol?
The InChIKey is MIGOHXSZOPVESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3,8H2.
What are the key properties of 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol?
1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol has a molecular weight of 161.59 g/mol, XLogP of 0.60, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-chlorocyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 175590373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).