6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one

C10H13NO2 — CID 140991636

IUPAC6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one
SMILESCN(C)CC(=O)C1C=CC=CC1=O
InChIInChI=1S/C10H13NO2/c1-11(2)7-10(13)8-5-3-4-6-9(8)12/h3-6,8H,7H2,1-2H3
InChIKeyQIYPOUGMVVUVCU-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.43
Rot. Bonds3

About 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one

6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one (PubChem CID 140991636) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one
PubChem CID140991636
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one
SMILESCN(C)CC(=O)C1C=CC=CC1=O
InChIInChI=1S/C10H13NO2/c1-11(2)7-10(13)8-5-3-4-6-9(8)12/h3-6,8H,7H2,1-2H3
InChIKeyQIYPOUGMVVUVCU-UHFFFAOYSA-N
XLogP0.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
CID 141088837
8-bromocycloocta-2,4,6-trien-1-one
CID 71392363
N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
CID 140997111
(6R)-6-hydroxycyclohexa-2,4-dien-1-one
CID 122227918
6-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 140982379
6-(2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 141269706
2-hydroxyimino-1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone
CID 174863640
(6R)-6-[(S)-amino(hydroxy)methyl]cyclohexa-2,4-dien-1-one
CID 124639297
1-(azetidin-3-yl)-2-(dimethylamino)ethanone
CID 115007087
3-(dimethylamino)-8aH-isoquinolin-1-one
CID 85436883
methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 141104041

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one (CID 140991636) is 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one is CN(C)CC(=O)C1C=CC=CC1=O.
What is the InChIKey of 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one?
The InChIKey is QIYPOUGMVVUVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11(2)7-10(13)8-5-3-4-6-9(8)12/h3-6,8H,7H2,1-2H3.
What are the key properties of 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one?
6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one has a molecular weight of 179.22 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)acetyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 140991636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).