2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid

C15H17BrClNO3 — CID 107938194

IUPAC2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H17BrClNO3/c16-10-6-9(7-11(17)8-10)14(19)18-13-5-3-1-2-4-12(13)15(20)21/h6-8,12-13H,1-5H2,(H,18,19)(H,20,21)
InChIKeyMXLIDAPQPQYRMP-UHFFFAOYSA-N
MW374.66 g/mol
LogP3.87
Rot. Bonds3

About 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid

2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 107938194) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID107938194
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H17BrClNO3/c16-10-6-9(7-11(17)8-10)14(19)18-13-5-3-1-2-4-12(13)15(20)21/h6-8,12-13H,1-5H2,(H,18,19)(H,20,21)
InChIKeyMXLIDAPQPQYRMP-UHFFFAOYSA-N
XLogP3.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-N-cyclopropylbenzamide
CID 110406468
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
3-bromo-5-chloro-N-(3-tricyclo[3.2.1.02,4]octanyl)benzamide
CID 114096125
2-[(2-bromo-5-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103925625
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733
2-[(2,4-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 107938073
N-(2-aminocyclohexyl)-3-chloro-5-methylbenzamide
CID 81323198
3-bromo-5-chloro-N-(2,6-dimethylpiperidin-1-yl)benzamide
CID 107953127
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816884
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220
2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid (CID 107938194) is 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1CCCCCC1C(=O)O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is MXLIDAPQPQYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c16-10-6-9(7-11(17)8-10)14(19)18-13-5-3-1-2-4-12(13)15(20)21/h6-8,12-13H,1-5H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 374.66 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107938194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).