1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

C13H13BrCl2N2O3 — CID 115446329

IUPAC1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H13BrCl2N2O3/c14-7-4-8(15)10(9(16)5-7)18-12(21)17-6-13(11(19)20)2-1-3-13/h4-5H,1-3,6H2,(H,19,20)(H2,17,18,21)
InChIKeyLZDWBUJEBJXEJI-UHFFFAOYSA-N
MW396.07 g/mol
LogP4.13
Rot. Bonds4

About 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446329) has the molecular formula C13H13BrCl2N2O3 and a molecular weight of 396.07 g/mol. Its IUPAC name is 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446329
Molecular FormulaC13H13BrCl2N2O3
Molecular Weight396.07 g/mol
Exact Mass393.95
IUPAC Name1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H13BrCl2N2O3/c14-7-4-8(15)10(9(16)5-7)18-12(21)17-6-13(11(19)20)2-1-3-13/h4-5H,1-3,6H2,(H,19,20)(H2,17,18,21)
InChIKeyLZDWBUJEBJXEJI-UHFFFAOYSA-N
XLogP4.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446980
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 104727751
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
1-[[(4-chloro-3-fluorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434138
(2S)-3-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838042
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312361
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 103480827

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115446329) is 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LZDWBUJEBJXEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N2O3/c14-7-4-8(15)10(9(16)5-7)18-12(21)17-6-13(11(19)20)2-1-3-13/h4-5H,1-3,6H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 396.07 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).