ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate

C10H9BrClNO4 — CID 171013075

IUPACethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO4/c1-2-17-10(14)8-4-7(12)3-6(5-11)9(8)13(15)16/h3-4H,2,5H2,1H3
InChIKeyJYRFZFZASUUKCD-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.32
Rot. Bonds4

About ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate

ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate (PubChem CID 171013075) has the molecular formula C10H9BrClNO4 and a molecular weight of 322.54 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
PubChem CID171013075
Molecular FormulaC10H9BrClNO4
Molecular Weight322.54 g/mol
Exact Mass320.94
IUPAC Nameethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO4/c1-2-17-10(14)8-4-7(12)3-6(5-11)9(8)13(15)16/h3-4H,2,5H2,1H3
InChIKeyJYRFZFZASUUKCD-UHFFFAOYSA-N
XLogP3.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.32
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-methyl-4-nitrobenzoate
CID 171018181
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate?
The IUPAC name of ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate (CID 171013075) is ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate is CCOC(=O)c1cc(Cl)cc(CBr)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate?
The InChIKey is JYRFZFZASUUKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO4/c1-2-17-10(14)8-4-7(12)3-6(5-11)9(8)13(15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate?
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate has a molecular weight of 322.54 g/mol, XLogP of 3.32, 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-chloro-2-nitrobenzoate is sourced from PubChem (CID 171013075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).