4-aminocyclohexa-1,5-diene-1,4-diol

C6H9NO2 — CID 70366629

IUPAC4-aminocyclohexa-1,5-diene-1,4-diol
SMILESNC1(O)C=CC(O)=CC1
InChIInChI=1S/C6H9NO2/c7-6(9)3-1-5(8)2-4-6/h1-3,8-9H,4,7H2
InChIKeyNDEQBSZXBZYKNS-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.04
Rot. Bonds

About 4-aminocyclohexa-1,5-diene-1,4-diol

4-aminocyclohexa-1,5-diene-1,4-diol (PubChem CID 70366629) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-aminocyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4-aminocyclohexa-1,5-diene-1,4-diol
PubChem CID70366629
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-aminocyclohexa-1,5-diene-1,4-diol
SMILESNC1(O)C=CC(O)=CC1
InChIInChI=1S/C6H9NO2/c7-6(9)3-1-5(8)2-4-6/h1-3,8-9H,4,7H2
InChIKeyNDEQBSZXBZYKNS-UHFFFAOYSA-N
XLogP0.04
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 ≤ 50.04
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-1,5-diene-1,4-diol?
The IUPAC name of 4-aminocyclohexa-1,5-diene-1,4-diol (CID 70366629) is 4-aminocyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-aminocyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-aminocyclohexa-1,5-diene-1,4-diol is NC1(O)C=CC(O)=CC1.
What is the InChIKey of 4-aminocyclohexa-1,5-diene-1,4-diol?
The InChIKey is NDEQBSZXBZYKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c7-6(9)3-1-5(8)2-4-6/h1-3,8-9H,4,7H2.
What are the key properties of 4-aminocyclohexa-1,5-diene-1,4-diol?
4-aminocyclohexa-1,5-diene-1,4-diol has a molecular weight of 127.14 g/mol, XLogP of 0.04, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 70366629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).