methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate

C10H10BrClN2O4 — CID 162524603

IUPACmethyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrClN2O4/c1-5(10(15)18-2)13-7-4-3-6(11)8(12)9(7)14(16)17/h3-5,13H,1-2H3
InChIKeyWFHKBVPHTJTBEE-UHFFFAOYSA-N
MW337.56 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate

methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate (PubChem CID 162524603) has the molecular formula C10H10BrClN2O4 and a molecular weight of 337.56 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate
PubChem CID162524603
Molecular FormulaC10H10BrClN2O4
Molecular Weight337.56 g/mol
Exact Mass335.95
IUPAC Namemethyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrClN2O4/c1-5(10(15)18-2)13-7-4-3-6(11)8(12)9(7)14(16)17/h3-5,13H,1-2H3
InChIKeyWFHKBVPHTJTBEE-UHFFFAOYSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
methyl 2-(3-hydrazinyl-2-nitroanilino)propanoate
CID 80897344
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
1-(4-bromo-3-chloro-2-nitrophenyl)-2-(3-chloro-2-nitrophenyl)hydrazine
CID 170430604
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)carbamate;tert-butyl N-(4-bromo-3-chloro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175754843
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
CID 149218444
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate?
The IUPAC name of methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate (CID 162524603) is methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate?
The canonical SMILES for methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate is COC(=O)C(C)Nc1ccc(Br)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate?
The InChIKey is WFHKBVPHTJTBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O4/c1-5(10(15)18-2)13-7-4-3-6(11)8(12)9(7)14(16)17/h3-5,13H,1-2H3.
What are the key properties of methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate?
methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate has a molecular weight of 337.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-chloro-2-nitroanilino)propanoate is sourced from PubChem (CID 162524603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).