2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one

C9H11NO — CID 55289737

IUPAC2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(C)c(=O)c(N)c1
InChIInChI=1S/C9H11NO/c1-6-3-4-7(2)9(11)8(10)5-6/h3-5H,1-2H3,(H2,10,11)
InChIKeyUIGPWNATXKGWRT-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.25
Rot. Bonds

About 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one

2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one (PubChem CID 55289737) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one
PubChem CID55289737
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(C)c(=O)c(N)c1
InChIInChI=1S/C9H11NO/c1-6-3-4-7(2)9(11)8(10)5-6/h3-5H,1-2H3,(H2,10,11)
InChIKeyUIGPWNATXKGWRT-UHFFFAOYSA-N
XLogP1.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one (CID 55289737) is 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one is Cc1ccc(C)c(=O)c(N)c1.
What is the InChIKey of 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one?
The InChIKey is UIGPWNATXKGWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-3-4-7(2)9(11)8(10)5-6/h3-5H,1-2H3,(H2,10,11).
What are the key properties of 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one?
2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,7-dimethylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 55289737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).