7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H13BrClNO3 — CID 107997952

IUPAC7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H13BrClNO3/c15-10-5-7(1-3-11(10)16)13(18)17-8-2-4-12(17)9(6-8)14(19)20/h1,3,5,8-9,12H,2,4,6H2,(H,19,20)
InChIKeySUZIRMXVPZLEPB-UHFFFAOYSA-N
MW358.62 g/mol
LogP3.18
Rot. Bonds2

About 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 107997952) has the molecular formula C14H13BrClNO3 and a molecular weight of 358.62 g/mol. Its IUPAC name is 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID107997952
Molecular FormulaC14H13BrClNO3
Molecular Weight358.62 g/mol
Exact Mass356.98
IUPAC Name7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H13BrClNO3/c15-10-5-7(1-3-11(10)16)13(18)17-8-2-4-12(17)9(6-8)14(19)20/h1,3,5,8-9,12H,2,4,6H2,(H,19,20)
InChIKeySUZIRMXVPZLEPB-UHFFFAOYSA-N
XLogP3.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-4-chlorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 113329918
7-[(4-bromo-3-chlorophenyl)carbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 107614612
7-[4-(dimethylamino)-3-fluorobenzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154743025
7-(2-chlorofuran-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106683514
tert-butyl N-[8-(3-bromo-4-chlorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135339471
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
CID 81307421
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107993546
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
(3-bromo-4-chlorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 107993582
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841864
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 107997952) is 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SUZIRMXVPZLEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3/c15-10-5-7(1-3-11(10)16)13(18)17-8-2-4-12(17)9(6-8)14(19)20/h1,3,5,8-9,12H,2,4,6H2,(H,19,20).
What are the key properties of 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 358.62 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-4-chlorobenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 107997952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).