2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C15H13BrClNO3 — CID 5298469

IUPAC2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccccc1Cl)C1C2CC3C(OC(=O)C31)C2Br
InChIInChI=1S/C15H13BrClNO3/c16-12-6-5-7-11(15(20)21-13(7)12)10(6)14(19)18-9-4-2-1-3-8(9)17/h1-4,6-7,10-13H,5H2,(H,18,19)
InChIKeyIHRKASQQGMYREB-UHFFFAOYSA-N
MW370.63 g/mol
LogP2.85
Rot. Bonds2

About 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 5298469) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID5298469
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccccc1Cl)C1C2CC3C(OC(=O)C31)C2Br
InChIInChI=1S/C15H13BrClNO3/c16-12-6-5-7-11(15(20)21-13(7)12)10(6)14(19)18-9-4-2-1-3-8(9)17/h1-4,6-7,10-13H,5H2,(H,18,19)
InChIKeyIHRKASQQGMYREB-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336356
(1R,2S,3S,6S,7R,9S)-2-bromo-N-naphthalen-1-yl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719553
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124717650
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715162
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124713862
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(4-bromophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336769
(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719131
(1R,3S,6R,7R,9R)-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9057708
(1R,2R,3S,6S,7R,9S)-2-bromo-N-(3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98332890
4-[[(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoic acid
CID 124719203
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(4-bromo-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124712367

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 5298469) is 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccccc1Cl)C1C2CC3C(OC(=O)C31)C2Br.
What is the InChIKey of 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is IHRKASQQGMYREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c16-12-6-5-7-11(15(20)21-13(7)12)10(6)14(19)18-9-4-2-1-3-8(9)17/h1-4,6-7,10-13H,5H2,(H,18,19).
What are the key properties of 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 370.63 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 5298469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).