ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate

C11H12BrNO4 — CID 171018503

IUPACethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
SMILESCCOC(=O)c1c(CBr)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-3-17-11(14)10-8(6-12)4-7(2)5-9(10)13(15)16/h4-5H,3,6H2,1-2H3
InChIKeyIEQOGKQOZNCVPA-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate

ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate (PubChem CID 171018503) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
PubChem CID171018503
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Nameethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
SMILESCCOC(=O)c1c(CBr)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-3-17-11(14)10-8(6-12)4-7(2)5-9(10)13(15)16/h4-5H,3,6H2,1-2H3
InChIKeyIEQOGKQOZNCVPA-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-(chloromethyl)-4-methyl-6-nitrobenzoate
CID 171024015
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
CID 171018181
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate (CID 171018503) is ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate is CCOC(=O)c1c(CBr)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate?
The InChIKey is IEQOGKQOZNCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-3-17-11(14)10-8(6-12)4-7(2)5-9(10)13(15)16/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate?
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate has a molecular weight of 302.12 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate is sourced from PubChem (CID 171018503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).