1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride

C11H12ClNO3 — CID 171364010

IUPAC1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride
SMILESCl.Nc1cccc(C2(C(=O)O)CC(=O)C2)c1
InChIInChI=1S/C11H11NO3.ClH/c12-8-3-1-2-7(4-8)11(10(14)15)5-9(13)6-11;/h1-4H,5-6,12H2,(H,14,15);1H
InChIKeyRPKZDJCIOAAWRX-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.38
Rot. Bonds2

About 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride

1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 171364010) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride
PubChem CID171364010
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride
SMILESCl.Nc1cccc(C2(C(=O)O)CC(=O)C2)c1
InChIInChI=1S/C11H11NO3.ClH/c12-8-3-1-2-7(4-8)11(10(14)15)5-9(13)6-11;/h1-4H,5-6,12H2,(H,14,15);1H
InChIKeyRPKZDJCIOAAWRX-UHFFFAOYSA-N
XLogP1.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride (CID 171364010) is 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride is Cl.Nc1cccc(C2(C(=O)O)CC(=O)C2)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride?
The InChIKey is RPKZDJCIOAAWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.ClH/c12-8-3-1-2-7(4-8)11(10(14)15)5-9(13)6-11;/h1-4H,5-6,12H2,(H,14,15);1H.
What are the key properties of 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride?
1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 241.67 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-oxocyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 171364010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).