ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate

C16H20BrNO7 — CID 169194701

IUPACethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(OCCC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C16H20BrNO7/c1-5-23-15(20)10-8-12(18(21)22)13(9-11(10)17)24-7-6-14(19)25-16(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyCXIABWCKOVUANH-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate

ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate (PubChem CID 169194701) has the molecular formula C16H20BrNO7 and a molecular weight of 418.24 g/mol. Its IUPAC name is ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate
PubChem CID169194701
Molecular FormulaC16H20BrNO7
Molecular Weight418.24 g/mol
Exact Mass417.04
IUPAC Nameethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(OCCC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C16H20BrNO7/c1-5-23-15(20)10-8-12(18(21)22)13(9-11(10)17)24-7-6-14(19)25-16(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyCXIABWCKOVUANH-UHFFFAOYSA-N
XLogP3.64
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
CID 144684493
tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
CID 151891872
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate?
The IUPAC name of ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate (CID 169194701) is ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate?
The canonical SMILES for ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(OCCC(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate?
The InChIKey is CXIABWCKOVUANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO7/c1-5-23-15(20)10-8-12(18(21)22)13(9-11(10)17)24-7-6-14(19)25-16(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate?
ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate has a molecular weight of 418.24 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-5-nitrobenzoate is sourced from PubChem (CID 169194701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).