methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate

C9H7BrClNO4 — CID 171011086

IUPACmethyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(Cl)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrClNO4/c1-16-8(13)4-5-2-6(11)9(10)7(3-5)12(14)15/h2-3H,4H2,1H3
InChIKeyMFRLGMGRDHSIRF-UHFFFAOYSA-N
MW308.52 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate

methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate (PubChem CID 171011086) has the molecular formula C9H7BrClNO4 and a molecular weight of 308.52 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
PubChem CID171011086
Molecular FormulaC9H7BrClNO4
Molecular Weight308.52 g/mol
Exact Mass306.92
IUPAC Namemethyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(Cl)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrClNO4/c1-16-8(13)4-5-2-6(11)9(10)7(3-5)12(14)15/h2-3H,4H2,1H3
InChIKeyMFRLGMGRDHSIRF-UHFFFAOYSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate (CID 171011086) is methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate is COC(=O)Cc1cc(Cl)c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate?
The InChIKey is MFRLGMGRDHSIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO4/c1-16-8(13)4-5-2-6(11)9(10)7(3-5)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate?
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate has a molecular weight of 308.52 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate is sourced from PubChem (CID 171011086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).