4-aminocyclohexa-2,4-diene-1,1-diol

C6H9NO2 — CID 141497262

IUPAC4-aminocyclohexa-2,4-diene-1,1-diol
SMILESNC1=CCC(O)(O)C=C1
InChIInChI=1S/C6H9NO2/c7-5-1-3-6(8,9)4-2-5/h1-3,8-9H,4,7H2
InChIKeyWINALGVKWUTAFH-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.53
Rot. Bonds

About 4-aminocyclohexa-2,4-diene-1,1-diol

4-aminocyclohexa-2,4-diene-1,1-diol (PubChem CID 141497262) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-aminocyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-aminocyclohexa-2,4-diene-1,1-diol
PubChem CID141497262
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-aminocyclohexa-2,4-diene-1,1-diol
SMILESNC1=CCC(O)(O)C=C1
InChIInChI=1S/C6H9NO2/c7-5-1-3-6(8,9)4-2-5/h1-3,8-9H,4,7H2
InChIKeyWINALGVKWUTAFH-UHFFFAOYSA-N
XLogP-0.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.53
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-aminocyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-aminocyclohexa-2,4-diene-1,1-diol (CID 141497262) is 4-aminocyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-aminocyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-aminocyclohexa-2,4-diene-1,1-diol is NC1=CCC(O)(O)C=C1.
What is the InChIKey of 4-aminocyclohexa-2,4-diene-1,1-diol?
The InChIKey is WINALGVKWUTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c7-5-1-3-6(8,9)4-2-5/h1-3,8-9H,4,7H2.
What are the key properties of 4-aminocyclohexa-2,4-diene-1,1-diol?
4-aminocyclohexa-2,4-diene-1,1-diol has a molecular weight of 127.14 g/mol, XLogP of -0.53, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 141497262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).