1-aminocyclohexa-3,5-diene-1,2,3-triol

C6H9NO3 — CID 150197654

IUPAC1-aminocyclohexa-3,5-diene-1,2,3-triol
SMILESNC1(O)C=CC=C(O)C1O
InChIInChI=1S/C6H9NO3/c7-6(10)3-1-2-4(8)5(6)9/h1-3,5,8-10H,7H2
InChIKeyFOTYOMNSPZRMQJ-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.99
Rot. Bonds

About 1-aminocyclohexa-3,5-diene-1,2,3-triol

1-aminocyclohexa-3,5-diene-1,2,3-triol (PubChem CID 150197654) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 1-aminocyclohexa-3,5-diene-1,2,3-triol.

Molecular Properties

Compound Name1-aminocyclohexa-3,5-diene-1,2,3-triol
PubChem CID150197654
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name1-aminocyclohexa-3,5-diene-1,2,3-triol
SMILESNC1(O)C=CC=C(O)C1O
InChIInChI=1S/C6H9NO3/c7-6(10)3-1-2-4(8)5(6)9/h1-3,5,8-10H,7H2
InChIKeyFOTYOMNSPZRMQJ-UHFFFAOYSA-N
XLogP-0.99
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Catecholamine
CID 69350181
1-Aminocyclohexa-3,5-diene-1,2-diol
CID 90658496
3-Aminoresorcinol
CID 18462135
3h-Catecholamine
CID 129632823
2-Amino-dihydroresorcine
CID 129653229
2-Amino-4-chlorocatechol
CID 129717578
3-Methoxycatecholamine
CID 129891401
Aminocyclohex-4-ene-1,2,3-triol
CID 177806884
6-Amino-6-methoxycyclohexa-2,4-dien-1-ol
CID 20429009
6-Amino-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 67080061
5-Aminocyclohexa-1,3-diene-1,3,5-triol
CID 67747300
(1S)-4-aminocyclohexa-3,5-diene-1,2,3-triol
CID 68105861

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclohexa-3,5-diene-1,2,3-triol?
The IUPAC name of 1-aminocyclohexa-3,5-diene-1,2,3-triol (CID 150197654) is 1-aminocyclohexa-3,5-diene-1,2,3-triol.
What is the SMILES notation for 1-aminocyclohexa-3,5-diene-1,2,3-triol?
The canonical SMILES for 1-aminocyclohexa-3,5-diene-1,2,3-triol is NC1(O)C=CC=C(O)C1O.
What is the InChIKey of 1-aminocyclohexa-3,5-diene-1,2,3-triol?
The InChIKey is FOTYOMNSPZRMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c7-6(10)3-1-2-4(8)5(6)9/h1-3,5,8-10H,7H2.
What are the key properties of 1-aminocyclohexa-3,5-diene-1,2,3-triol?
1-aminocyclohexa-3,5-diene-1,2,3-triol has a molecular weight of 143.14 g/mol, XLogP of -0.99, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclohexa-3,5-diene-1,2,3-triol is sourced from PubChem (CID 150197654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).