(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one

C9H13NO — CID 101125014

IUPAC(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC1(C)[C@@H]2C=C[C@@]1(C)C(=O)N2
InChIInChI=1S/C9H13NO/c1-8(2)6-4-5-9(8,3)7(11)10-6/h4-6H,1-3H3,(H,10,11)/t6-,9-/m0/s1
InChIKeyMBHGSRFYHDGODR-RCOVLWMOSA-N
MW151.21 g/mol
LogP1.09
Rot. Bonds

About (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one

(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 101125014) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID101125014
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCC1(C)[C@@H]2C=C[C@@]1(C)C(=O)N2
InChIInChI=1S/C9H13NO/c1-8(2)6-4-5-9(8,3)7(11)10-6/h4-6H,1-3H3,(H,10,11)/t6-,9-/m0/s1
InChIKeyMBHGSRFYHDGODR-RCOVLWMOSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 101125014) is (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one is CC1(C)[C@@H]2C=C[C@@]1(C)C(=O)N2.
What is the InChIKey of (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is MBHGSRFYHDGODR-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(2)6-4-5-9(8,3)7(11)10-6/h4-6H,1-3H3,(H,10,11)/t6-,9-/m0/s1.
What are the key properties of (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one?
(1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4,7,7-trimethyl-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 101125014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).