(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

C17H16BrNO6 — CID 9125094

IUPAC(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2ccccc2Br)cc1OC
InChIInChI=1S/C17H16BrNO6/c1-3-24-16-9-14(19(21)22)12(8-15(16)23-2)17(20)25-10-11-6-4-5-7-13(11)18/h4-9H,3,10H2,1-2H3
InChIKeyRNMUJBOHALQOMO-UHFFFAOYSA-N
MW410.22 g/mol
LogP4.12
Rot. Bonds7

About (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate

(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9125094) has the molecular formula C17H16BrNO6 and a molecular weight of 410.22 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9125094
Molecular FormulaC17H16BrNO6
Molecular Weight410.22 g/mol
Exact Mass409.02
IUPAC Name(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCc2ccccc2Br)cc1OC
InChIInChI=1S/C17H16BrNO6/c1-3-24-16-9-14(19(21)22)12(8-15(16)23-2)17(20)25-10-11-6-4-5-7-13(11)18/h4-9H,3,10H2,1-2H3
InChIKeyRNMUJBOHALQOMO-UHFFFAOYSA-N
XLogP4.12
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 54.12
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-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125273
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9125094) is (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCc2ccccc2Br)cc1OC.
What is the InChIKey of (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is RNMUJBOHALQOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6/c1-3-24-16-9-14(19(21)22)12(8-15(16)23-2)17(20)25-10-11-6-4-5-7-13(11)18/h4-9H,3,10H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate?
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 410.22 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9125094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).