3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C12H11ClN2O3 — CID 102689122

IUPAC3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(O3)C2=O)ccc1Cl
InChIInChI=1S/C12H11ClN2O3/c13-7-2-1-6(5-8(7)14)15-11(16)9-3-4-10(18-9)12(15)17/h1-2,5,9-10H,3-4,14H2
InChIKeyDEUJIXRPIWUZHA-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.34
Rot. Bonds1

About 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689122) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689122
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(O3)C2=O)ccc1Cl
InChIInChI=1S/C12H11ClN2O3/c13-7-2-1-6(5-8(7)14)15-11(16)9-3-4-10(18-9)12(15)17/h1-2,5,9-10H,3-4,14H2
InChIKeyDEUJIXRPIWUZHA-UHFFFAOYSA-N
XLogP1.34
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)oxolane-2-carboxamide
CID 2862585
N-(2-chloro-5-nitrophenyl)tetrahydrofuran-2-carboxamide
CID 2930651
5-(aminomethyl)-N-(4-chloro-2-fluorophenyl)oxolane-2-carboxamide
CID 80002744
5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide
CID 80004068
3-(3-Amino-4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689118
3-(5-Amino-2,4-difluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689159
3-(3-Amino-5-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 107334815
3-(5-Amino-2-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 113725189
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-fluorophenyl)oxolane-2-carboxamide
CID 120782994
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide
CID 120786046
N-(4-chlorophenyl)tetrahydro-2-furancarboxamide
CID 4189851
N-(4-chlorophenyl)-5-methyloxolane-2-carboxamide
CID 89578694

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689122) is 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is Nc1cc(N2C(=O)C3CCC(O3)C2=O)ccc1Cl.
What is the InChIKey of 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DEUJIXRPIWUZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-7-2-1-6(5-8(7)14)15-11(16)9-3-4-10(18-9)12(15)17/h1-2,5,9-10H,3-4,14H2.
What are the key properties of 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 266.68 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).