methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate

C10H10BrNO4 — CID 134634977

IUPACmethyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1c(C)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-6-3-4-8(11)10(12(14)15)7(6)5-9(13)16-2/h3-4H,5H2,1-2H3
InChIKeyLZGLALHFVTVDJC-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate

methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate (PubChem CID 134634977) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
PubChem CID134634977
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Namemethyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1c(C)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-6-3-4-8(11)10(12(14)15)7(6)5-9(13)16-2/h3-4H,5H2,1-2H3
InChIKeyLZGLALHFVTVDJC-UHFFFAOYSA-N
XLogP2.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.38
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-(3-amino-6-methyl-2-nitrophenyl)acetate
CID 171030727
methyl 2-(3-bromo-2,6-dimethylphenyl)acetate
CID 67498507
(3-bromo-6-methyl-2-nitrophenyl)methanol
CID 130776681
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083
methyl 2-(6-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635621
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate (CID 134634977) is methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate is COC(=O)Cc1c(C)ccc(Br)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate?
The InChIKey is LZGLALHFVTVDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-6-3-4-8(11)10(12(14)15)7(6)5-9(13)16-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate?
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate has a molecular weight of 288.10 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate is sourced from PubChem (CID 134634977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).