3-amino-2-prop-2-enylbenzoic acid

C10H11NO2 — CID 66692931

IUPAC3-amino-2-prop-2-enylbenzoic acid
SMILESC=CCc1c(N)cccc1C(=O)O
InChIInChI=1S/C10H11NO2/c1-2-4-7-8(10(12)13)5-3-6-9(7)11/h2-3,5-6H,1,4,11H2,(H,12,13)
InChIKeyLUHLHMYOHLSNRD-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.70
Rot. Bonds3

About 3-amino-2-prop-2-enylbenzoic acid

3-amino-2-prop-2-enylbenzoic acid (PubChem CID 66692931) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-amino-2-prop-2-enylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-prop-2-enylbenzoic acid
PubChem CID66692931
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-amino-2-prop-2-enylbenzoic acid
SMILESC=CCc1c(N)cccc1C(=O)O
InChIInChI=1S/C10H11NO2/c1-2-4-7-8(10(12)13)5-3-6-9(7)11/h2-3,5-6H,1,4,11H2,(H,12,13)
InChIKeyLUHLHMYOHLSNRD-UHFFFAOYSA-N
XLogP1.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-prop-2-enylbenzoic acid?
The IUPAC name of 3-amino-2-prop-2-enylbenzoic acid (CID 66692931) is 3-amino-2-prop-2-enylbenzoic acid.
What is the SMILES notation for 3-amino-2-prop-2-enylbenzoic acid?
The canonical SMILES for 3-amino-2-prop-2-enylbenzoic acid is C=CCc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-prop-2-enylbenzoic acid?
The InChIKey is LUHLHMYOHLSNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-4-7-8(10(12)13)5-3-6-9(7)11/h2-3,5-6H,1,4,11H2,(H,12,13).
What are the key properties of 3-amino-2-prop-2-enylbenzoic acid?
3-amino-2-prop-2-enylbenzoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-prop-2-enylbenzoic acid is sourced from PubChem (CID 66692931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).