5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H13Br2NO4 — CID 2755015

IUPAC5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccccc1NC(=O)C1C2OC(C(Br)=C2Br)C1C(=O)O
InChIInChI=1S/C15H13Br2NO4/c1-6-4-2-3-5-7(6)18-14(19)8-9(15(20)21)13-11(17)10(16)12(8)22-13/h2-5,8-9,12-13H,1H3,(H,18,19)(H,20,21)
InChIKeyVRXGZQWTVXZGLD-UHFFFAOYSA-N
MW431.08 g/mol
LogP3.03
Rot. Bonds3

About 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2755015) has the molecular formula C15H13Br2NO4 and a molecular weight of 431.08 g/mol. Its IUPAC name is 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2755015
Molecular FormulaC15H13Br2NO4
Molecular Weight431.08 g/mol
Exact Mass428.92
IUPAC Name5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccccc1NC(=O)C1C2OC(C(Br)=C2Br)C1C(=O)O
InChIInChI=1S/C15H13Br2NO4/c1-6-4-2-3-5-7(6)18-14(19)8-9(15(20)21)13-11(17)10(16)12(8)22-13/h2-5,8-9,12-13H,1H3,(H,18,19)(H,20,21)
InChIKeyVRXGZQWTVXZGLD-UHFFFAOYSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.08
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11896564
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1R,2R,3R,4R)-5,6-dibromo-3-[(4-carboxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98100529
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 124776046
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157
(1R,6S)-N-(2-methylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 796671
3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4205745
(1R,2S,4R,5S)-N-(2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 685768
cis-(1S,3R)-3-[(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 91900837
(1R,2S,3R,4R)-3-[(4-bromo-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124604306
(1R,2R,3S,4S)-3-[(2-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557998

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2755015) is 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccccc1NC(=O)C1C2OC(C(Br)=C2Br)C1C(=O)O.
What is the InChIKey of 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VRXGZQWTVXZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO4/c1-6-4-2-3-5-7(6)18-14(19)8-9(15(20)21)13-11(17)10(16)12(8)22-13/h2-5,8-9,12-13H,1H3,(H,18,19)(H,20,21).
What are the key properties of 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 431.08 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-3-[(2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2755015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).