5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate

C12H16BrNO6 — CID 174439392

IUPAC5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
SMILESCCOc1cc(Br)cc([N+](=O)[O-])c1OC.COC(C)=O
InChIInChI=1S/C9H10BrNO4.C3H6O2/c1-3-15-8-5-6(10)4-7(11(12)13)9(8)14-2;1-3(4)5-2/h4-5H,3H2,1-2H3;1-2H3
InChIKeyFSJFZHIFVSUEAF-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.94
Rot. Bonds4

About 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate

5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate (PubChem CID 174439392) has the molecular formula C12H16BrNO6 and a molecular weight of 350.17 g/mol. Its IUPAC name is 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate.

Molecular Properties

Compound Name5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
PubChem CID174439392
Molecular FormulaC12H16BrNO6
Molecular Weight350.17 g/mol
Exact Mass349.02
IUPAC Name5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
SMILESCCOc1cc(Br)cc([N+](=O)[O-])c1OC.COC(C)=O
InChIInChI=1S/C9H10BrNO4.C3H6O2/c1-3-15-8-5-6(10)4-7(11(12)13)9(8)14-2;1-3(4)5-2/h4-5H,3H2,1-2H3;1-2H3
InChIKeyFSJFZHIFVSUEAF-UHFFFAOYSA-N
XLogP2.94
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
5-bromo-2-ethyl-1-methoxy-3-nitrobenzene
CID 158352726
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate?
The IUPAC name of 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate (CID 174439392) is 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate.
What is the SMILES notation for 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate?
The canonical SMILES for 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate is CCOc1cc(Br)cc([N+](=O)[O-])c1OC.COC(C)=O.
What is the InChIKey of 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate?
The InChIKey is FSJFZHIFVSUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4.C3H6O2/c1-3-15-8-5-6(10)4-7(11(12)13)9(8)14-2;1-3(4)5-2/h4-5H,3H2,1-2H3;1-2H3.
What are the key properties of 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate?
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate has a molecular weight of 350.17 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate is sourced from PubChem (CID 174439392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).