methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate

C13H15BrClNO3 — CID 91659527

IUPACmethyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO3/c1-19-12(17)4-2-3-7-16-13(18)10-6-5-9(15)8-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,16,18)
InChIKeyCBICCRAWISFIJW-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.18
Rot. Bonds6

About methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate

methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate (PubChem CID 91659527) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
PubChem CID91659527
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Namemethyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClNO3/c1-19-12(17)4-2-3-7-16-13(18)10-6-5-9(15)8-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,16,18)
InChIKeyCBICCRAWISFIJW-UHFFFAOYSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
2-bromo-4-chloro-N-(5-hydroxypentyl)benzamide
CID 107342949
ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
CID 78901898
2-bromo-4-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 103764472
2-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839346
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
2-bromo-4-chloro-N-(3-ethenoxypropyl)benzamide
CID 107988215
2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862023
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107990240
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
2-bromo-4-chloro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 113257280

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate?
The IUPAC name of methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate (CID 91659527) is methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate is COC(=O)CCCCNC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate?
The InChIKey is CBICCRAWISFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-19-12(17)4-2-3-7-16-13(18)10-6-5-9(15)8-11(10)14/h5-6,8H,2-4,7H2,1H3,(H,16,18).
What are the key properties of methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate?
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate has a molecular weight of 348.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate is sourced from PubChem (CID 91659527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).