ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate

C12H10Cl2FNO4 — CID 155748138

IUPACethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1cc([N+](=O)[O-])c(F)c(Cl)c1Cl
InChIInChI=1S/C12H10Cl2FNO4/c1-2-20-12(17)7-3-5(7)6-4-8(16(18)19)11(15)10(14)9(6)13/h4-5,7H,2-3H2,1H3
InChIKeyWRNDECXTSIRLFU-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.71
Rot. Bonds4

About ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate

ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate (PubChem CID 155748138) has the molecular formula C12H10Cl2FNO4 and a molecular weight of 322.12 g/mol. Its IUPAC name is ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate
PubChem CID155748138
Molecular FormulaC12H10Cl2FNO4
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Nameethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1cc([N+](=O)[O-])c(F)c(Cl)c1Cl
InChIInChI=1S/C12H10Cl2FNO4/c1-2-20-12(17)7-3-5(7)6-4-8(16(18)19)11(15)10(14)9(6)13/h4-5,7H,2-3H2,1H3
InChIKeyWRNDECXTSIRLFU-UHFFFAOYSA-N
XLogP3.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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 3-(2-chloro-4-fluoro-5-nitrophenyl)-2,2-dimethylpropanoate
CID 54433480
Ethyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 155748190
Methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate
CID 164549914
Methyl 3-(3-chloro-4-fluoro-5-nitrophenyl)propanoate
CID 177037014
Methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate
CID 57014167
Methyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
CID 58488974
Ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
CID 58488976
Ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate
CID 58488979
Ethyl 2-(2,3-dichloro-4-nitrophenyl)acetate
CID 162343502
Ethyl (2,3-dichloro-6-nitrophenyl)acetate
CID 165355596
Ethyl 2-(2,3-dichloro-5-nitrophenyl)acetate
CID 171030268
Methyl 2-(2,3-dichloro-5-nitrophenyl)acetate
CID 171030279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate (CID 155748138) is ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1cc([N+](=O)[O-])c(F)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate?
The InChIKey is WRNDECXTSIRLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FNO4/c1-2-20-12(17)7-3-5(7)6-4-8(16(18)19)11(15)10(14)9(6)13/h4-5,7H,2-3H2,1H3.
What are the key properties of ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate?
ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate has a molecular weight of 322.12 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 155748138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).