4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one

C8H11NO — CID 19890089

IUPAC4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)CC(C)=C1N
InChIInChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3H,4,9H2,1-2H3
InChIKeyABYJBUNYRQMWGZ-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.14
Rot. Bonds

About 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one

4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 19890089) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID19890089
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)CC(C)=C1N
InChIInChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3H,4,9H2,1-2H3
InChIKeyABYJBUNYRQMWGZ-UHFFFAOYSA-N
XLogP1.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 19890089) is 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(=O)CC(C)=C1N.
What is the InChIKey of 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is ABYJBUNYRQMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3H,4,9H2,1-2H3.
What are the key properties of 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one?
4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 137.18 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 19890089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).