bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid

C13H17NO5 — CID 174472012

IUPACbicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
SMILESCN.COC(=O)CCC(=O)O.O=c1c2ccccc12
InChIInChI=1S/C7H4O.C5H8O4.CH5N/c8-7-5-3-1-2-4-6(5)7;1-9-5(8)3-2-4(6)7;1-2/h1-4H;2-3H2,1H3,(H,6,7);2H2,1H3
InChIKeyXEMLRVHQXQJWIU-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.67
Rot. Bonds3

About bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid

bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid (PubChem CID 174472012) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
PubChem CID174472012
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
SMILESCN.COC(=O)CCC(=O)O.O=c1c2ccccc12
InChIInChI=1S/C7H4O.C5H8O4.CH5N/c8-7-5-3-1-2-4-6(5)7;1-9-5(8)3-2-4(6)7;1-2/h1-4H;2-3H2,1H3,(H,6,7);2H2,1H3
InChIKeyXEMLRVHQXQJWIU-UHFFFAOYSA-N
XLogP0.67
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid (CID 174472012) is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid is CN.COC(=O)CCC(=O)O.O=c1c2ccccc12.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid?
The InChIKey is XEMLRVHQXQJWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O.C5H8O4.CH5N/c8-7-5-3-1-2-4-6(5)7;1-9-5(8)3-2-4(6)7;1-2/h1-4H;2-3H2,1H3,(H,6,7);2H2,1H3.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid?
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 174472012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).