methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate

C15H13Br2NO3 — CID 103492380

IUPACmethyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H13Br2NO3/c1-21-15(20)13(17)8-18-14(19)11-3-2-10-7-12(16)5-4-9(10)6-11/h2-7,13H,8H2,1H3,(H,18,19)
InChIKeyJMGABSHEQFXSSZ-UHFFFAOYSA-N
MW415.08 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate

methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate (PubChem CID 103492380) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
PubChem CID103492380
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Namemethyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C15H13Br2NO3/c1-21-15(20)13(17)8-18-14(19)11-3-2-10-7-12(16)5-4-9(10)6-11/h2-7,13H,8H2,1H3,(H,18,19)
InChIKeyJMGABSHEQFXSSZ-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(2-bromo-3-methoxypropyl)naphthalene-2-carboxamide
CID 115354553
6-bromo-N-[(2R)-2-hydroxypropyl]naphthalene-2-carboxamide
CID 83030177
6-bromo-N-(2,3-dimethylbutyl)naphthalene-2-carboxamide
CID 115354023
6-bromo-N-(3-bromo-2-methylpropyl)naphthalene-2-carboxamide
CID 113292807
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
6-bromo-N-(3-hydroxy-2-methylpropyl)naphthalene-2-carboxamide
CID 113278451
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-6-bromonaphthalene-2-carboxamide
CID 115353870
6-bromo-N-[2-methyl-3-(methylamino)propyl]naphthalene-2-carboxamide
CID 115354259
methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 103492375
N-[(2R)-1-aminopropan-2-yl]-6-bromonaphthalene-2-carboxamide
CID 104877086
6-bromo-N-(4-chloro-2-ethylbutyl)naphthalene-2-carboxamide
CID 115354549
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate (CID 103492380) is methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
The InChIKey is JMGABSHEQFXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c1-21-15(20)13(17)8-18-14(19)11-3-2-10-7-12(16)5-4-9(10)6-11/h2-7,13H,8H2,1H3,(H,18,19).
What are the key properties of methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate?
methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate has a molecular weight of 415.08 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 103492380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).