methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate

C12H12BrN3O5 — CID 24879044

IUPACmethyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(NC(=O)CBr)cc(C(=O)NC(N)=O)c1
InChIInChI=1S/C12H12BrN3O5/c1-21-11(19)7-2-6(10(18)16-12(14)20)3-8(4-7)15-9(17)5-13/h2-4H,5H2,1H3,(H,15,17)(H3,14,16,18,20)
InChIKeyKKQJWALEBWHRKQ-UHFFFAOYSA-N
MW358.15 g/mol
LogP0.62
Rot. Bonds4

About methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate

methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate (PubChem CID 24879044) has the molecular formula C12H12BrN3O5 and a molecular weight of 358.15 g/mol. Its IUPAC name is methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate
PubChem CID24879044
Molecular FormulaC12H12BrN3O5
Molecular Weight358.15 g/mol
Exact Mass357.00
IUPAC Namemethyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(NC(=O)CBr)cc(C(=O)NC(N)=O)c1
InChIInChI=1S/C12H12BrN3O5/c1-21-11(19)7-2-6(10(18)16-12(14)20)3-8(4-7)15-9(17)5-13/h2-4H,5H2,1H3,(H,15,17)(H3,14,16,18,20)
InChIKeyKKQJWALEBWHRKQ-UHFFFAOYSA-N
XLogP0.62
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-[(3,4-dimethoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1355426

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate?
The IUPAC name of methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate (CID 24879044) is methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate is COC(=O)c1cc(NC(=O)CBr)cc(C(=O)NC(N)=O)c1.
What is the InChIKey of methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate?
The InChIKey is KKQJWALEBWHRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5/c1-21-11(19)7-2-6(10(18)16-12(14)20)3-8(4-7)15-9(17)5-13/h2-4H,5H2,1H3,(H,15,17)(H3,14,16,18,20).
What are the key properties of methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate?
methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate has a molecular weight of 358.15 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate is sourced from PubChem (CID 24879044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).