2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid

C14H21NO3 — CID 160548387

IUPAC2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid
SMILESCC=CCCC(C)C(=O)O.O=C1NC2C=CC1C2
InChIInChI=1S/C8H14O2.C6H7NO/c1-3-4-5-6-7(2)8(9)10;8-6-4-1-2-5(3-4)7-6/h3-4,7H,5-6H2,1-2H3,(H,9,10);1-2,4-5H,3H2,(H,7,8)
InChIKeyQXSRMSAZFJSRDI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.12
Rot. Bonds4

About 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid

2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid (PubChem CID 160548387) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid
PubChem CID160548387
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid
SMILESCC=CCCC(C)C(=O)O.O=C1NC2C=CC1C2
InChIInChI=1S/C8H14O2.C6H7NO/c1-3-4-5-6-7(2)8(9)10;8-6-4-1-2-5(3-4)7-6/h3-4,7H,5-6H2,1-2H3,(H,9,10);1-2,4-5H,3H2,(H,7,8)
InChIKeyQXSRMSAZFJSRDI-UHFFFAOYSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid?
The IUPAC name of 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid (CID 160548387) is 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid.
What is the SMILES notation for 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid?
The canonical SMILES for 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid is CC=CCCC(C)C(=O)O.O=C1NC2C=CC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid?
The InChIKey is QXSRMSAZFJSRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C6H7NO/c1-3-4-5-6-7(2)8(9)10;8-6-4-1-2-5(3-4)7-6/h3-4,7H,5-6H2,1-2H3,(H,9,10);1-2,4-5H,3H2,(H,7,8).
What are the key properties of 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid?
2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]hept-5-en-3-one;2-methylhept-5-enoic acid is sourced from PubChem (CID 160548387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).