(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate

C17H16BrNO6 — CID 8947394

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
SMILESCOc1cc(Br)c(COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16BrNO6/c1-10-5-4-6-12(16(10)19(21)22)17(20)25-9-11-7-14(23-2)15(24-3)8-13(11)18/h4-8H,9H2,1-3H3
InChIKeyJUWKFVGOBLAELQ-UHFFFAOYSA-N
MW410.22 g/mol
LogP4.04
Rot. Bonds6

About (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate

(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate (PubChem CID 8947394) has the molecular formula C17H16BrNO6 and a molecular weight of 410.22 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
PubChem CID8947394
Molecular FormulaC17H16BrNO6
Molecular Weight410.22 g/mol
Exact Mass409.02
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate
SMILESCOc1cc(Br)c(COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16BrNO6/c1-10-5-4-6-12(16(10)19(21)22)17(20)25-9-11-7-14(23-2)15(24-3)8-13(11)18/h4-8H,9H2,1-3H3
InChIKeyJUWKFVGOBLAELQ-UHFFFAOYSA-N
XLogP4.04
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 54.04
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

(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233789
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
(2-bromo-4,5-dimethoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8939086
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
CID 7927784
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate (CID 8947394) is (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate is COc1cc(Br)c(COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate?
The InChIKey is JUWKFVGOBLAELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6/c1-10-5-4-6-12(16(10)19(21)22)17(20)25-9-11-7-14(23-2)15(24-3)8-13(11)18/h4-8H,9H2,1-3H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate?
(2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate has a molecular weight of 410.22 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 8947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).