2-amino-4,7,7-trimethylcyclohept-3-en-1-one

C10H17NO — CID 22101535

IUPAC2-amino-4,7,7-trimethylcyclohept-3-en-1-one
SMILESCC1=CC(N)C(=O)C(C)(C)CC1
InChIInChI=1S/C10H17NO/c1-7-4-5-10(2,3)9(12)8(11)6-7/h6,8H,4-5,11H2,1-3H3
InChIKeyPGABCUKNYZGWBM-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.65
Rot. Bonds

About 2-amino-4,7,7-trimethylcyclohept-3-en-1-one

2-amino-4,7,7-trimethylcyclohept-3-en-1-one (PubChem CID 22101535) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-amino-4,7,7-trimethylcyclohept-3-en-1-one.

Molecular Properties

Compound Name2-amino-4,7,7-trimethylcyclohept-3-en-1-one
PubChem CID22101535
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-amino-4,7,7-trimethylcyclohept-3-en-1-one
SMILESCC1=CC(N)C(=O)C(C)(C)CC1
InChIInChI=1S/C10H17NO/c1-7-4-5-10(2,3)9(12)8(11)6-7/h6,8H,4-5,11H2,1-3H3
InChIKeyPGABCUKNYZGWBM-UHFFFAOYSA-N
XLogP1.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,7,7-trimethylcyclohept-3-en-1-one?
The IUPAC name of 2-amino-4,7,7-trimethylcyclohept-3-en-1-one (CID 22101535) is 2-amino-4,7,7-trimethylcyclohept-3-en-1-one.
What is the SMILES notation for 2-amino-4,7,7-trimethylcyclohept-3-en-1-one?
The canonical SMILES for 2-amino-4,7,7-trimethylcyclohept-3-en-1-one is CC1=CC(N)C(=O)C(C)(C)CC1.
What is the InChIKey of 2-amino-4,7,7-trimethylcyclohept-3-en-1-one?
The InChIKey is PGABCUKNYZGWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-4-5-10(2,3)9(12)8(11)6-7/h6,8H,4-5,11H2,1-3H3.
What are the key properties of 2-amino-4,7,7-trimethylcyclohept-3-en-1-one?
2-amino-4,7,7-trimethylcyclohept-3-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,7,7-trimethylcyclohept-3-en-1-one is sourced from PubChem (CID 22101535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).