2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate

C15H12BrClN2O5 — CID 18267275

IUPAC2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C15H12BrClN2O5/c16-12-7-9(17)1-4-14(12)23-5-6-24-15(20)11-8-10(19(21)22)2-3-13(11)18/h1-4,7-8H,5-6,18H2
InChIKeyIZQCDJCXIJETSW-UHFFFAOYSA-N
MW415.63 g/mol
LogP3.83
Rot. Bonds6

About 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate

2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate (PubChem CID 18267275) has the molecular formula C15H12BrClN2O5 and a molecular weight of 415.63 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate
PubChem CID18267275
Molecular FormulaC15H12BrClN2O5
Molecular Weight415.63 g/mol
Exact Mass413.96
IUPAC Name2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C15H12BrClN2O5/c16-12-7-9(17)1-4-14(12)23-5-6-24-15(20)11-8-10(19(21)22)2-3-13(11)18/h1-4,7-8H,5-6,18H2
InChIKeyIZQCDJCXIJETSW-UHFFFAOYSA-N
XLogP3.83
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745
2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
CID 7233780
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092693
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339051
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
5-chloro-2-[2-(3-nitrophenoxy)ethoxy]benzamide
CID 52618493
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
2-(2-fluoro-5-nitrophenoxy)ethyl carbamate
CID 175384908

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate (CID 18267275) is 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate?
The InChIKey is IZQCDJCXIJETSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O5/c16-12-7-9(17)1-4-14(12)23-5-6-24-15(20)11-8-10(19(21)22)2-3-13(11)18/h1-4,7-8H,5-6,18H2.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate?
2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate has a molecular weight of 415.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)ethyl 2-amino-5-nitrobenzoate is sourced from PubChem (CID 18267275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).