(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate

C15H12BrNO5 — CID 7381990

IUPAC(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO5/c1-21-14-7-6-10(8-13(14)17(19)20)15(18)22-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyPDIRUEAPHZKPHK-UHFFFAOYSA-N
MW366.17 g/mol
LogP3.72
Rot. Bonds5

About (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate

(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate (PubChem CID 7381990) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
PubChem CID7381990
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO5/c1-21-14-7-6-10(8-13(14)17(19)20)15(18)22-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyPDIRUEAPHZKPHK-UHFFFAOYSA-N
XLogP3.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974692
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate (CID 7381990) is (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCc2ccccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is PDIRUEAPHZKPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-21-14-7-6-10(8-13(14)17(19)20)15(18)22-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3.
What are the key properties of (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate?
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 366.17 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7381990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).