1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C13H13BrClNO3 — CID 103925713

IUPAC1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H13BrClNO3/c14-10-3-2-8(15)6-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19)
InChIKeyLXHOPSCQOKCFDU-UHFFFAOYSA-N
MW346.61 g/mol
LogP3.09
Rot. Bonds4

About 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 103925713) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID103925713
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H13BrClNO3/c14-10-3-2-8(15)6-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19)
InChIKeyLXHOPSCQOKCFDU-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445974
1-[[(2-bromo-5-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435855
2-bromo-5-chloro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 103712029
2-bromo-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 86901481
1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362165
2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide
CID 114026599
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
1-[[(5-bromo-2-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435679
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
2-bromo-5-chloro-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzamide
CID 78891040

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 103925713) is 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LXHOPSCQOKCFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-10-3-2-8(15)6-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 346.61 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103925713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).