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

C6H9NO2 — CID 69350181

IUPAC1-aminocyclohexa-3,5-diene-1,2-diol
SMILESNC1(O)C=CC=CC1O
InChIInChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2
InChIKeyPWWIBLJDJCLRSC-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.88
Rot. Bonds

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

1-aminocyclohexa-3,5-diene-1,2-diol (PubChem CID 69350181) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-aminocyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-aminocyclohexa-3,5-diene-1,2-diol
PubChem CID69350181
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-aminocyclohexa-3,5-diene-1,2-diol
SMILESNC1(O)C=CC=CC1O
InChIInChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2
InChIKeyPWWIBLJDJCLRSC-UHFFFAOYSA-N
XLogP-0.88
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 ≤ 5-0.88
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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Related Compounds

1-Aminocyclohexa-3,5-diene-1,2-diol
CID 90658496
3h-Catecholamine
CID 129632823
6-Amino-6-methylcyclohexa-2,4-dien-1-ol
CID 19762736
6-Amino-5,6-difluorocyclohexa-2,4-dien-1-ol
CID 69044063
6-Amino-6-fluorocyclohexa-2,4-dien-1-ol
CID 69333479
(1S,6S)-6-aminocyclohexa-2,4-dien-1-ol
CID 150846324
2-Amino-4-chlorocatechol
CID 129717578
3-Methoxycatecholamine
CID 129891401
6-Amino-6-methoxycyclohexa-2,4-dien-1-ol
CID 20429009
6-Aminocyclohexa-2,4-dien-1-ol
CID 23505214
(1R,6R)-6-aminocyclohexa-2,4-dien-1-ol
CID 55288609
6-Amino-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 67080061

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-aminocyclohexa-3,5-diene-1,2-diol (CID 69350181) is 1-aminocyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-aminocyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-aminocyclohexa-3,5-diene-1,2-diol is NC1(O)C=CC=CC1O.
What is the InChIKey of 1-aminocyclohexa-3,5-diene-1,2-diol?
The InChIKey is PWWIBLJDJCLRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2.
What are the key properties of 1-aminocyclohexa-3,5-diene-1,2-diol?
1-aminocyclohexa-3,5-diene-1,2-diol has a molecular weight of 127.14 g/mol, XLogP of -0.88, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 69350181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).