methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate

C16H14BrNO5 — CID 15205881

IUPACmethyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate
SMILESCOC(=O)c1ccccc1C(Cc1ccc(Br)cc1)O[N+](=O)[O-]
InChIInChI=1S/C16H14BrNO5/c1-22-16(19)14-5-3-2-4-13(14)15(23-18(20)21)10-11-6-8-12(17)9-7-11/h2-9,15H,10H2,1H3
InChIKeyHAPQLABJZWFZGT-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.73
Rot. Bonds6

About methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate

methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate (PubChem CID 15205881) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate
PubChem CID15205881
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Namemethyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate
SMILESCOC(=O)c1ccccc1C(Cc1ccc(Br)cc1)O[N+](=O)[O-]
InChIInChI=1S/C16H14BrNO5/c1-22-16(19)14-5-3-2-4-13(14)15(23-18(20)21)10-11-6-8-12(17)9-7-11/h2-9,15H,10H2,1H3
InChIKeyHAPQLABJZWFZGT-UHFFFAOYSA-N
XLogP3.73
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate?
The IUPAC name of methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate (CID 15205881) is methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate is COC(=O)c1ccccc1C(Cc1ccc(Br)cc1)O[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate?
The InChIKey is HAPQLABJZWFZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-22-16(19)14-5-3-2-4-13(14)15(23-18(20)21)10-11-6-8-12(17)9-7-11/h2-9,15H,10H2,1H3.
What are the key properties of methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate?
methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate has a molecular weight of 380.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate is sourced from PubChem (CID 15205881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).