2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate

C34H31BrN2O6 — CID 157476966

IUPAC2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(C(O)c2ccccc2)c1.N#CCBr.[C-]#[N+]COC(c1ccccc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H15NO3.C15H14O3.C2H2BrN/c1-18-12-21-16(13-7-4-3-5-8-13)14-9-6-10-15(11-14)17(19)20-2;1-18-15(17)13-9-5-8-12(10-13)14(16)11-6-3-2-4-7-11;3-1-2-4/h3-11,16H,12H2,2H3;2-10,14,16H,1H3;1H2
InChIKeyBVSAAKTZXPPQOH-UHFFFAOYSA-N
MW643.53 g/mol
LogP6.92
Rot. Bonds8

About 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate

2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate (PubChem CID 157476966) has the molecular formula C34H31BrN2O6 and a molecular weight of 643.53 g/mol. Its IUPAC name is 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate.

Molecular Properties

Compound Name2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate
PubChem CID157476966
Molecular FormulaC34H31BrN2O6
Molecular Weight643.53 g/mol
Exact Mass642.14
IUPAC Name2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate
SMILESCOC(=O)c1cccc(C(O)c2ccccc2)c1.N#CCBr.[C-]#[N+]COC(c1ccccc1)c1cccc(C(=O)OC)c1
InChIInChI=1S/C17H15NO3.C15H14O3.C2H2BrN/c1-18-12-21-16(13-7-4-3-5-8-13)14-9-6-10-15(11-14)17(19)20-2;1-18-15(17)13-9-5-8-12(10-13)14(16)11-6-3-2-4-7-11;3-1-2-4/h3-11,16H,12H2,2H3;2-10,14,16H,1H3;1H2
InChIKeyBVSAAKTZXPPQOH-UHFFFAOYSA-N
XLogP6.92
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.53
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate?
The IUPAC name of 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate (CID 157476966) is 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate.
What is the SMILES notation for 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate?
The canonical SMILES for 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate is COC(=O)c1cccc(C(O)c2ccccc2)c1.N#CCBr.[C-]#[N+]COC(c1ccccc1)c1cccc(C(=O)OC)c1.
What is the InChIKey of 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate?
The InChIKey is BVSAAKTZXPPQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3.C15H14O3.C2H2BrN/c1-18-12-21-16(13-7-4-3-5-8-13)14-9-6-10-15(11-14)17(19)20-2;1-18-15(17)13-9-5-8-12(10-13)14(16)11-6-3-2-4-7-11;3-1-2-4/h3-11,16H,12H2,2H3;2-10,14,16H,1H3;1H2.
What are the key properties of 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate?
2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate has a molecular weight of 643.53 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetonitrile;methyl 3-[hydroxy(phenyl)methyl]benzoate;methyl 3-[isocyanomethoxy(phenyl)methyl]benzoate is sourced from PubChem (CID 157476966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).