ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate

C11H12BrNO4 — CID 171018181

IUPACethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
SMILESCCOC(=O)c1cc(C)c([N+](=O)[O-])c(CBr)c1
InChIInChI=1S/C11H12BrNO4/c1-3-17-11(14)8-4-7(2)10(13(15)16)9(5-8)6-12/h4-5H,3,6H2,1-2H3
InChIKeyMLFCKCPQQVXRIH-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.97
Rot. Bonds4

About ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate

ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate (PubChem CID 171018181) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
PubChem CID171018181
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Nameethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
SMILESCCOC(=O)c1cc(C)c([N+](=O)[O-])c(CBr)c1
InChIInChI=1S/C11H12BrNO4/c1-3-17-11(14)8-4-7(2)10(13(15)16)9(5-8)6-12/h4-5H,3,6H2,1-2H3
InChIKeyMLFCKCPQQVXRIH-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

ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
CID 131170419
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate (CID 171018181) is ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate is CCOC(=O)c1cc(C)c([N+](=O)[O-])c(CBr)c1.
What is the InChIKey of ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate?
The InChIKey is MLFCKCPQQVXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-3-17-11(14)8-4-7(2)10(13(15)16)9(5-8)6-12/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate?
ethyl 3-(bromomethyl)-5-methyl-4-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 3-(bromomethyl)-5-methyl-4-nitrobenzoate is sourced from PubChem (CID 171018181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).