methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate

C11H12BrNO4 — CID 171019819

IUPACmethyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C)cc1CBr
InChIInChI=1S/C11H12BrNO4/c1-7-3-9(6-12)8(5-11(14)17-2)4-10(7)13(15)16/h3-4H,5-6H2,1-2H3
InChIKeyUMSHRDQEUKIXKC-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate

methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate (PubChem CID 171019819) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
PubChem CID171019819
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namemethyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C)cc1CBr
InChIInChI=1S/C11H12BrNO4/c1-7-3-9(6-12)8(5-11(14)17-2)4-10(7)13(15)16/h3-4H,5-6H2,1-2H3
InChIKeyUMSHRDQEUKIXKC-UHFFFAOYSA-N
XLogP2.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811
methyl 2-(5-amino-3-methyl-2-nitrophenyl)acetate
CID 171030736
methyl 2-(5-amino-2-methyl-3-nitrophenyl)acetate
CID 171030734
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate (CID 171019819) is methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(C)cc1CBr.
What is the InChIKey of methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate?
The InChIKey is UMSHRDQEUKIXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-7-3-9(6-12)8(5-11(14)17-2)4-10(7)13(15)16/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate?
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate has a molecular weight of 302.12 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate is sourced from PubChem (CID 171019819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).