4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid

C13H14BrClN2O4 — CID 115293314

IUPAC4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1Br)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H14BrClN2O4/c14-9-7-8(15)1-2-10(9)16-12(20)17-13(11(18)19)3-5-21-6-4-13/h1-2,7H,3-6H2,(H,18,19)(H2,16,17,20)
InChIKeyJKJMZXSPMAKGON-UHFFFAOYSA-N
MW377.62 g/mol
LogP2.86
Rot. Bonds3

About 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid

4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid (PubChem CID 115293314) has the molecular formula C13H14BrClN2O4 and a molecular weight of 377.62 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid
PubChem CID115293314
Molecular FormulaC13H14BrClN2O4
Molecular Weight377.62 g/mol
Exact Mass375.98
IUPAC Name4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1Br)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H14BrClN2O4/c14-9-7-8(15)1-2-10(9)16-12(20)17-13(11(18)19)3-5-21-6-4-13/h1-2,7H,3-6H2,(H,18,19)(H2,16,17,20)
InChIKeyJKJMZXSPMAKGON-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606
4-[(5-bromo-2-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292904
1-[(2,4-dichlorophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81160963
3-[(5-bromo-2-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64891642
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 107576523
3-[(4-bromo-3-methylphenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64889078
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
4-[(2,6-dimethylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 115292812
1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid (CID 115293314) is 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid is O=C(Nc1ccc(Cl)cc1Br)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid?
The InChIKey is JKJMZXSPMAKGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O4/c14-9-7-8(15)1-2-10(9)16-12(20)17-13(11(18)19)3-5-21-6-4-13/h1-2,7H,3-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid?
4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid has a molecular weight of 377.62 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chlorophenyl)carbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).