1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone

C8H11NO2 — CID 158595165

IUPAC1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC=CC1(N)O
InChIInChI=1S/C8H11NO2/c1-6(10)7-4-2-3-5-8(7,9)11/h2-5,7,11H,9H2,1H3
InChIKeyHUYBEUXEAQEYRJ-UHFFFAOYSA-N
MW153.18 g/mol
LogP-0.04
Rot. Bonds1

About 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone

1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 158595165) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID158595165
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC=CC1(N)O
InChIInChI=1S/C8H11NO2/c1-6(10)7-4-2-3-5-8(7,9)11/h2-5,7,11H,9H2,1H3
InChIKeyHUYBEUXEAQEYRJ-UHFFFAOYSA-N
XLogP-0.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
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 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone (CID 158595165) is 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1C=CC=CC1(N)O.
What is the InChIKey of 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is HUYBEUXEAQEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(10)7-4-2-3-5-8(7,9)11/h2-5,7,11H,9H2,1H3.
What are the key properties of 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 153.18 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 158595165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).