methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate

C12H13BrClNO4 — CID 68679468

IUPACmethyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1NC(=O)OC(C)C
InChIInChI=1S/C12H13BrClNO4/c1-6(2)19-12(17)15-10-5-9(14)8(13)4-7(10)11(16)18-3/h4-6H,1-3H3,(H,15,17)
InChIKeyZWPPMCKAIADKGC-UHFFFAOYSA-N
MW350.60 g/mol
LogP3.85
Rot. Bonds3

About methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate

methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate (PubChem CID 68679468) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate
PubChem CID68679468
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Namemethyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1NC(=O)OC(C)C
InChIInChI=1S/C12H13BrClNO4/c1-6(2)19-12(17)15-10-5-9(14)8(13)4-7(10)11(16)18-3/h4-6H,1-3H3,(H,15,17)
InChIKeyZWPPMCKAIADKGC-UHFFFAOYSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 6-(propan-2-yloxycarbonylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59003158
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
propan-2-yl N-(4-bromo-2,3-dichlorophenyl)carbamate
CID 107788701
methyl 2-acetamido-4-chloro-5-iodobenzoate
CID 10689426
ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate
CID 166531649
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate
CID 68815872
propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
CID 130572345
N-(5-bromo-4-chloro-2-methoxyphenyl)acetamide
CID 171363899
propan-2-yl 5-[(2-bromobenzoyl)amino]-2-chlorobenzoate
CID 507322
methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
CID 126841119

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate?
The IUPAC name of methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate (CID 68679468) is methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate?
The canonical SMILES for methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate is COC(=O)c1cc(Br)c(Cl)cc1NC(=O)OC(C)C.
What is the InChIKey of methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate?
The InChIKey is ZWPPMCKAIADKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c1-6(2)19-12(17)15-10-5-9(14)8(13)4-7(10)11(16)18-3/h4-6H,1-3H3,(H,15,17).
What are the key properties of methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate?
methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate has a molecular weight of 350.60 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate is sourced from PubChem (CID 68679468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).