2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C11H15NO — CID 87149252

IUPAC2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCNc1cc(C(C)C)cccc1=O
InChIInChI=1S/C11H15NO/c1-8(2)9-5-4-6-11(13)10(7-9)12-3/h4-8H,1-3H3,(H,12,13)
InChIKeyLMJHHKOUWOEEAK-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.21
Rot. Bonds2

About 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 87149252) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID87149252
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCNc1cc(C(C)C)cccc1=O
InChIInChI=1S/C11H15NO/c1-8(2)9-5-4-6-11(13)10(7-9)12-3/h4-8H,1-3H3,(H,12,13)
InChIKeyLMJHHKOUWOEEAK-UHFFFAOYSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 87149252) is 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is CNc1cc(C(C)C)cccc1=O.
What is the InChIKey of 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is LMJHHKOUWOEEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(2)9-5-4-6-11(13)10(7-9)12-3/h4-8H,1-3H3,(H,12,13).
What are the key properties of 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 177.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 87149252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).