2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one

C10H11NO3 — CID 174668906

IUPAC2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one
SMILESCC(N)C(=O)O.O=C1C2=CC=C1C=C2
InChIInChI=1S/C7H4O.C3H7NO2/c8-7-5-1-2-6(7)4-3-5;1-2(4)3(5)6/h1-4H;2H,4H2,1H3,(H,5,6)
InChIKeyJYOWFOUUBJNNST-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.41
Rot. Bonds1

About 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one

2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one (PubChem CID 174668906) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one.

Molecular Properties

Compound Name2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one
PubChem CID174668906
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one
SMILESCC(N)C(=O)O.O=C1C2=CC=C1C=C2
InChIInChI=1S/C7H4O.C3H7NO2/c8-7-5-1-2-6(7)4-3-5;1-2(4)3(5)6/h1-4H;2H,4H2,1H3,(H,5,6)
InChIKeyJYOWFOUUBJNNST-UHFFFAOYSA-N
XLogP0.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tris(2-aminopropanoic acid);cobalt
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Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
The IUPAC name of 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one (CID 174668906) is 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one.
What is the SMILES notation for 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
The canonical SMILES for 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one is CC(N)C(=O)O.O=C1C2=CC=C1C=C2.
What is the InChIKey of 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
The InChIKey is JYOWFOUUBJNNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O.C3H7NO2/c8-7-5-1-2-6(7)4-3-5;1-2(4)3(5)6/h1-4H;2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one?
2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one has a molecular weight of 193.20 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;bicyclo[2.2.1]hepta-1,3,5-trien-7-one is sourced from PubChem (CID 174668906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).