1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid

C15H15BrN2O3 — CID 107797184

IUPAC1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C15H15BrN2O3/c16-11-4-3-10(9-17)12(7-11)18-13(19)8-15(14(20)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,18,19)(H,20,21)
InChIKeyZPGUKPKRCVMJPQ-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 107797184) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID107797184
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1ccc(Br)cc1NC(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C15H15BrN2O3/c16-11-4-3-10(9-17)12(7-11)18-13(19)8-15(14(20)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,18,19)(H,20,21)
InChIKeyZPGUKPKRCVMJPQ-UHFFFAOYSA-N
XLogP3.29
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
2-[1-(aminomethyl)cyclobutyl]-N-(5-bromo-2-cyanophenyl)acetamide
CID 107798155
1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 81287082
1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 107798245
1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107800299
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
2-(1-aminocyclopentyl)-N-(4-bromo-2-cyanophenyl)acetamide
CID 82708203
1-[(4-bromo-2-cyanoanilino)methyl]cycloheptane-1-carboxylic acid
CID 114890254
1-[(5-bromo-2-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107799799
1-[(4-bromo-2-cyanoanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890255
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylacetamide
CID 104880341
2-(azetidin-3-yl)-N-(5-bromo-2-cyanophenyl)acetamide
CID 107798290

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 107797184) is 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid is N#Cc1ccc(Br)cc1NC(=O)CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is ZPGUKPKRCVMJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-11-4-3-10(9-17)12(7-11)18-13(19)8-15(14(20)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 107797184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).