1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H17Br2NO3 — CID 107596796

IUPAC1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)Nc1c(Br)cccc1Br
InChIInChI=1S/C15H17Br2NO3/c16-10-5-4-6-11(17)13(10)18-12(19)9-15(14(20)21)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,18,19)(H,20,21)
InChIKeyBSZHUIABDKHLIH-UHFFFAOYSA-N
MW419.11 g/mol
LogP4.58
Rot. Bonds4

About 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 107596796) has the molecular formula C15H17Br2NO3 and a molecular weight of 419.11 g/mol. Its IUPAC name is 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID107596796
Molecular FormulaC15H17Br2NO3
Molecular Weight419.11 g/mol
Exact Mass416.96
IUPAC Name1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)Nc1c(Br)cccc1Br
InChIInChI=1S/C15H17Br2NO3/c16-10-5-4-6-11(17)13(10)18-12(19)9-15(14(20)21)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,18,19)(H,20,21)
InChIKeyBSZHUIABDKHLIH-UHFFFAOYSA-N
XLogP4.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-bromo-2,6-difluoroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 65467559
1-[2-[(5-hydroxynaphthalen-1-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 17422094
1-[2-(4-hydroxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17442656
1-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 81379420
1-[2-(4-chloroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17420083
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79235812
1-(aminomethyl)-N-(2,6-dibromophenyl)cyclobutane-1-carboxamide
CID 107599762
1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 107587527
1-[2-[2-(diethylcarbamoyl)anilino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 47704266
1-[2-[(2-methyl-3-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 79041898
1-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 81287082
1-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclohexane-1-carboxylic acid
CID 24535569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 107596796) is 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)Nc1c(Br)cccc1Br.
What is the InChIKey of 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is BSZHUIABDKHLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO3/c16-10-5-4-6-11(17)13(10)18-12(19)9-15(14(20)21)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 419.11 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dibromoanilino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107596796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).