nitro 3-bromo-2-chloro-5-ethylbenzoate

C9H7BrClNO4 — CID 174362088

IUPACnitro 3-bromo-2-chloro-5-ethylbenzoate
SMILESCCc1cc(Br)c(Cl)c(C(=O)O[N+](=O)[O-])c1
InChIInChI=1S/C9H7BrClNO4/c1-2-5-3-6(8(11)7(10)4-5)9(13)16-12(14)15/h3-4H,2H2,1H3
InChIKeyVZGPIBAMSCGOLU-UHFFFAOYSA-N
MW308.52 g/mol
LogP3.01
Rot. Bonds3

About nitro 3-bromo-2-chloro-5-ethylbenzoate

nitro 3-bromo-2-chloro-5-ethylbenzoate (PubChem CID 174362088) has the molecular formula C9H7BrClNO4 and a molecular weight of 308.52 g/mol. Its IUPAC name is nitro 3-bromo-2-chloro-5-ethylbenzoate.

Molecular Properties

Compound Namenitro 3-bromo-2-chloro-5-ethylbenzoate
PubChem CID174362088
Molecular FormulaC9H7BrClNO4
Molecular Weight308.52 g/mol
Exact Mass306.92
IUPAC Namenitro 3-bromo-2-chloro-5-ethylbenzoate
SMILESCCc1cc(Br)c(Cl)c(C(=O)O[N+](=O)[O-])c1
InChIInChI=1S/C9H7BrClNO4/c1-2-5-3-6(8(11)7(10)4-5)9(13)16-12(14)15/h3-4H,2H2,1H3
InChIKeyVZGPIBAMSCGOLU-UHFFFAOYSA-N
XLogP3.01
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 53.01
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

nitro 2-carbonochloridoyl-3-ethylbenzoate
CID 174639850
nitro 3-amino-5-ethylbenzoate
CID 175244471
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
3-bromo-5-ethyl-2-methoxybenzoic acid
CID 50882139
1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone
CID 143948636
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
2-acetyloxy-3-bromo-5-ethylbenzoic acid
CID 50883031

Frequently Asked Questions

What is the IUPAC name of nitro 3-bromo-2-chloro-5-ethylbenzoate?
The IUPAC name of nitro 3-bromo-2-chloro-5-ethylbenzoate (CID 174362088) is nitro 3-bromo-2-chloro-5-ethylbenzoate.
What is the SMILES notation for nitro 3-bromo-2-chloro-5-ethylbenzoate?
The canonical SMILES for nitro 3-bromo-2-chloro-5-ethylbenzoate is CCc1cc(Br)c(Cl)c(C(=O)O[N+](=O)[O-])c1.
What is the InChIKey of nitro 3-bromo-2-chloro-5-ethylbenzoate?
The InChIKey is VZGPIBAMSCGOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO4/c1-2-5-3-6(8(11)7(10)4-5)9(13)16-12(14)15/h3-4H,2H2,1H3.
What are the key properties of nitro 3-bromo-2-chloro-5-ethylbenzoate?
nitro 3-bromo-2-chloro-5-ethylbenzoate has a molecular weight of 308.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 3-bromo-2-chloro-5-ethylbenzoate is sourced from PubChem (CID 174362088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).