2-amino-6-methylcyclohepta-2,4,6-trien-1-one

C8H9NO — CID 12538207

IUPAC2-amino-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(N)c(=O)c1
InChIInChI=1S/C8H9NO/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H2,9,10)
InChIKeyOFULOUCOKJONNH-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.94
Rot. Bonds

About 2-amino-6-methylcyclohepta-2,4,6-trien-1-one

2-amino-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 12538207) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-amino-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-amino-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID12538207
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-amino-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(N)c(=O)c1
InChIInChI=1S/C8H9NO/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H2,9,10)
InChIKeyOFULOUCOKJONNH-UHFFFAOYSA-N
XLogP0.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydrazinyl-6-methylcyclohepta-2,4,6-trien-1-one
CID 12538200
3-methylaniline
CID 7934
2-methylaniline;1,3-xylene;1,4-xylene
CID 159970542
3-methylaniline chloride
CID 23334103
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
phosphane;tris(1,3-xylene)
CID 67351774
uranium;1,3-xylene
CID 142096795
argon;1,3-xylene
CID 161468194
ethane;1,3-xylene
CID 54570178
carbon dioxide;1,3-xylene
CID 160806691
dioxoosmium;1,3-xylene
CID 57347095
azane;1,3-xylene;hydrochloride
CID 175000695

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-amino-6-methylcyclohepta-2,4,6-trien-1-one (CID 12538207) is 2-amino-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-amino-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-amino-6-methylcyclohepta-2,4,6-trien-1-one is Cc1cccc(N)c(=O)c1.
What is the InChIKey of 2-amino-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is OFULOUCOKJONNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H2,9,10).
What are the key properties of 2-amino-6-methylcyclohepta-2,4,6-trien-1-one?
2-amino-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 135.17 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12538207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).