3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid

C9H13NO2 — CID 123359792

IUPAC3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESNCC(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C9H13NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h2,4-5,8H,1,3,6,10H2,(H,11,12)
InChIKeyMLXWAUJNCMYOOL-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.92
Rot. Bonds3

About 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid

3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid (PubChem CID 123359792) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid
PubChem CID123359792
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESNCC(C(=O)O)C1=CCCC=C1
InChIInChI=1S/C9H13NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h2,4-5,8H,1,3,6,10H2,(H,11,12)
InChIKeyMLXWAUJNCMYOOL-UHFFFAOYSA-N
XLogP0.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid?
The IUPAC name of 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid (CID 123359792) is 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid.
What is the SMILES notation for 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid?
The canonical SMILES for 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid is NCC(C(=O)O)C1=CCCC=C1.
What is the InChIKey of 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid?
The InChIKey is MLXWAUJNCMYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h2,4-5,8H,1,3,6,10H2,(H,11,12).
What are the key properties of 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid?
3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid has a molecular weight of 167.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-cyclohexa-1,5-dien-1-ylpropanoic acid is sourced from PubChem (CID 123359792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).