2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one

C8H10N2O — CID 12557682

IUPAC2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(N)c1=O
InChIInChI=1S/C8H10N2O/c1-10-7-5-3-2-4-6(9)8(7)11/h2-5H,1H3,(H3,9,10,11)
InChIKeySFAFRFHJRWNWHL-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.67
Rot. Bonds1

About 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one

2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 12557682) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID12557682
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(N)c1=O
InChIInChI=1S/C8H10N2O/c1-10-7-5-3-2-4-6(9)8(7)11/h2-5H,1H3,(H3,9,10,11)
InChIKeySFAFRFHJRWNWHL-UHFFFAOYSA-N
XLogP0.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one (CID 12557682) is 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one is CNc1ccccc(N)c1=O.
What is the InChIKey of 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is SFAFRFHJRWNWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-10-7-5-3-2-4-6(9)8(7)11/h2-5H,1H3,(H3,9,10,11).
What are the key properties of 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one?
2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 150.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(methylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12557682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).