methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate

C10H9BrClNO4 — CID 134990934

IUPACmethyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(NC(=O)CBr)c1O
InChIInChI=1S/C10H9BrClNO4/c1-17-10(16)6-2-5(12)3-7(9(6)15)13-8(14)4-11/h2-3,15H,4H2,1H3,(H,13,14)
InChIKeyWCOBFOADNUEBBL-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate

methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate (PubChem CID 134990934) has the molecular formula C10H9BrClNO4 and a molecular weight of 322.54 g/mol. Its IUPAC name is methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate
PubChem CID134990934
Molecular FormulaC10H9BrClNO4
Molecular Weight322.54 g/mol
Exact Mass320.94
IUPAC Namemethyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(NC(=O)CBr)c1O
InChIInChI=1S/C10H9BrClNO4/c1-17-10(16)6-2-5(12)3-7(9(6)15)13-8(14)4-11/h2-3,15H,4H2,1H3,(H,13,14)
InChIKeyWCOBFOADNUEBBL-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-bromoacetyl)amino]-4,6-dichlorobenzoate
CID 22364769
methyl 3-bromo-5-chloro-2-hydroxybenzoate
CID 53419622
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
2-bromo-N-(4-chloro-2-iodophenyl)acetamide
CID 107624932
methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
CID 168891078
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 108745871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate?
The IUPAC name of methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate (CID 134990934) is methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate is COC(=O)c1cc(Cl)cc(NC(=O)CBr)c1O.
What is the InChIKey of methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate?
The InChIKey is WCOBFOADNUEBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO4/c1-17-10(16)6-2-5(12)3-7(9(6)15)13-8(14)4-11/h2-3,15H,4H2,1H3,(H,13,14).
What are the key properties of methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate?
methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate has a molecular weight of 322.54 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 134990934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).