N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C16H16BrNO3 — CID 11837843

IUPACN-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1cc(NC(=O)C2C3CC4OC(=O)C2C4C3)ccc1Br
InChIInChI=1S/C16H16BrNO3/c1-7-4-9(2-3-11(7)17)18-15(19)13-8-5-10-12(6-8)21-16(20)14(10)13/h2-4,8,10,12-14H,5-6H2,1H3,(H,18,19)
InChIKeyQBKHHYZNQWXSRI-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.89
Rot. Bonds2

About N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 11837843) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID11837843
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1cc(NC(=O)C2C3CC4OC(=O)C2C4C3)ccc1Br
InChIInChI=1S/C16H16BrNO3/c1-7-4-9(2-3-11(7)17)18-15(19)13-8-5-10-12(6-8)21-16(20)14(10)13/h2-4,8,10,12-14H,5-6H2,1H3,(H,18,19)
InChIKeyQBKHHYZNQWXSRI-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3R,6R,7S,9R)-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525365
(1R,3S,6R,7R,9R)-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 1262120
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2237262
(1S,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98072531
(1R,3R,6S,7R,9R)-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11894679
(1R,3S,6R,7S,9R)-N-(3,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726056
(1S,3S,6S,7R,9S)-N-(4-iodophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22525375
(1R,3S,6R,7R,9R)-N-(4-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438040
(1R,3R,6S,7R,9R)-N-[4-(4-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11906338
(1R,3S,6R,7S,9S)-N-[4-(4-bromophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 99726041
N-[4-(3,5-dimethylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 3693224

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 11837843) is N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1cc(NC(=O)C2C3CC4OC(=O)C2C4C3)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is QBKHHYZNQWXSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-7-4-9(2-3-11(7)17)18-15(19)13-8-5-10-12(6-8)21-16(20)14(10)13/h2-4,8,10,12-14H,5-6H2,1H3,(H,18,19).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 350.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 11837843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).