methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate

C13H13BrClNO4 — CID 22150898

IUPACmethyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1ccc(Cl)cc1Br)C(=O)OC
InChIInChI=1S/C13H13BrClNO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-5-4-8(15)6-9(10)14/h4-6,11H,1H2,2-3H3,(H,16,18)
InChIKeyUAZKWOMPROGIRT-UHFFFAOYSA-N
MW362.61 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate

methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate (PubChem CID 22150898) has the molecular formula C13H13BrClNO4 and a molecular weight of 362.61 g/mol. Its IUPAC name is methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
PubChem CID22150898
Molecular FormulaC13H13BrClNO4
Molecular Weight362.61 g/mol
Exact Mass360.97
IUPAC Namemethyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1ccc(Cl)cc1Br)C(=O)OC
InChIInChI=1S/C13H13BrClNO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-5-4-8(15)6-9(10)14/h4-6,11H,1H2,2-3H3,(H,16,18)
InChIKeyUAZKWOMPROGIRT-UHFFFAOYSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57094728
methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150921
methyl 2-[(2-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150907
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57224086
methyl 3-methyl-2-[(2,4,6-trichlorophenyl)carbamoyloxy]but-3-enoate
CID 14695579
(2-bromo-4-chlorophenyl)urea
CID 81003362
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
(2R)-2-amino-N-(2-bromo-4-chlorophenyl)-4-methylpentanamide
CID 104903780
2-amino-N-(2-bromo-4-chlorophenyl)-5-methylbenzamide
CID 81262086
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate
CID 57319746
N-(2-bromo-4-chlorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 81264003
(E)-N-(2-bromo-4-chlorophenyl)but-2-enamide
CID 81027410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The IUPAC name of methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate (CID 22150898) is methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate is C=C(C)C(OC(=O)Nc1ccc(Cl)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The InChIKey is UAZKWOMPROGIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-5-4-8(15)6-9(10)14/h4-6,11H,1H2,2-3H3,(H,16,18).
What are the key properties of methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate has a molecular weight of 362.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate is sourced from PubChem (CID 22150898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).