(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate

C14H9Br2NO4 — CID 78917092

IUPAC(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
SMILESO=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H9Br2NO4/c15-12-4-2-1-3-9(12)8-21-14(18)11-7-10(17(19)20)5-6-13(11)16/h1-7H,8H2
InChIKeyIVSXGMGNGODUIU-UHFFFAOYSA-N
MW415.04 g/mol
LogP4.48
Rot. Bonds4

About (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate

(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate (PubChem CID 78917092) has the molecular formula C14H9Br2NO4 and a molecular weight of 415.04 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
PubChem CID78917092
Molecular FormulaC14H9Br2NO4
Molecular Weight415.04 g/mol
Exact Mass412.89
IUPAC Name(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
SMILESO=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H9Br2NO4/c15-12-4-2-1-3-9(12)8-21-14(18)11-7-10(17(19)20)5-6-13(11)16/h1-7H,8H2
InChIKeyIVSXGMGNGODUIU-UHFFFAOYSA-N
XLogP4.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.04
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 82805071
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
CID 31682750
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
CID 2977171
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate?
The IUPAC name of (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate (CID 78917092) is (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate.
What is the SMILES notation for (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate?
The canonical SMILES for (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate is O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate?
The InChIKey is IVSXGMGNGODUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO4/c15-12-4-2-1-3-9(12)8-21-14(18)11-7-10(17(19)20)5-6-13(11)16/h1-7H,8H2.
What are the key properties of (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate?
(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate has a molecular weight of 415.04 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-bromo-5-nitrobenzoate is sourced from PubChem (CID 78917092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).