methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate

C11H10BrClN2O5 — CID 103492644

IUPACmethyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClN2O5/c1-20-11(17)8(12)5-14-10(16)7-3-2-6(13)4-9(7)15(18)19/h2-4,8H,5H2,1H3,(H,14,16)
InChIKeyRMAGCVSRIKFDDY-UHFFFAOYSA-N
MW365.57 g/mol
LogP1.91
Rot. Bonds5

About methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate

methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate (PubChem CID 103492644) has the molecular formula C11H10BrClN2O5 and a molecular weight of 365.57 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
PubChem CID103492644
Molecular FormulaC11H10BrClN2O5
Molecular Weight365.57 g/mol
Exact Mass363.95
IUPAC Namemethyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClN2O5/c1-20-11(17)8(12)5-14-10(16)7-3-2-6(13)4-9(7)15(18)19/h2-4,8H,5H2,1H3,(H,14,16)
InChIKeyRMAGCVSRIKFDDY-UHFFFAOYSA-N
XLogP1.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
CID 43074952
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
CID 120887351

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate (CID 103492644) is methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate?
The InChIKey is RMAGCVSRIKFDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O5/c1-20-11(17)8(12)5-14-10(16)7-3-2-6(13)4-9(7)15(18)19/h2-4,8H,5H2,1H3,(H,14,16).
What are the key properties of methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate?
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate has a molecular weight of 365.57 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 103492644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).