(1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium

C6H10NO2+ — CID 90658496

IUPAC(1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium
SMILES[NH3+]C1(O)C=CC=CC1O
InChIInChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2/p+1
InChIKeyPWWIBLJDJCLRSC-UHFFFAOYSA-O
MW128.15 g/mol
LogP-1.60
Rot. Bonds

About (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium

(1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium (PubChem CID 90658496) has the molecular formula C6H10NO2+ and a molecular weight of 128.15 g/mol. Its IUPAC name is (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium.

Molecular Properties

Compound Name(1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium
PubChem CID90658496
Molecular FormulaC6H10NO2+
Molecular Weight128.15 g/mol
Exact Mass128.07
IUPAC Name(1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium
SMILES[NH3+]C1(O)C=CC=CC1O
InChIInChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2/p+1
InChIKeyPWWIBLJDJCLRSC-UHFFFAOYSA-O
XLogP-1.60
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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
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 (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium?
The IUPAC name of (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium (CID 90658496) is (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium.
What is the SMILES notation for (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium?
The canonical SMILES for (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium is [NH3+]C1(O)C=CC=CC1O.
What is the InChIKey of (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium?
The InChIKey is PWWIBLJDJCLRSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2/p+1.
What are the key properties of (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium?
(1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium has a molecular weight of 128.15 g/mol, XLogP of -1.60, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dihydroxycyclohexa-2,4-dien-1-yl)azanium is sourced from PubChem (CID 90658496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).