3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene

C18H20BrNO4 — CID 175291650

IUPAC3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
SMILESCOC(=O)c1ccccc1.NC(=O)CCBr.c1cc2cc(c1)OC2
InChIInChI=1S/C8H8O2.C7H6O.C3H6BrNO/c1-10-8(9)7-5-3-2-4-6-7;1-2-6-4-7(3-1)8-5-6;4-2-1-3(5)6/h2-6H,1H3;1-4H,5H2;1-2H2,(H2,5,6)
InChIKeyVEBAFGZZBAGXDU-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.31
Rot. Bonds3

About 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene

3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene (PubChem CID 175291650) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene.

Molecular Properties

Compound Name3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
PubChem CID175291650
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
SMILESCOC(=O)c1ccccc1.NC(=O)CCBr.c1cc2cc(c1)OC2
InChIInChI=1S/C8H8O2.C7H6O.C3H6BrNO/c1-10-8(9)7-5-3-2-4-6-7;1-2-6-4-7(3-1)8-5-6;4-2-1-3(5)6/h2-6H,1H3;1-4H,5H2;1-2H2,(H2,5,6)
InChIKeyVEBAFGZZBAGXDU-UHFFFAOYSA-N
XLogP3.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl benzoate;6-oxabicyclo[3.2.1]octa-1,3,5(8)-trien-3-ylmethanol
CID 174523747
butanamide;methyl benzoate
CID 174540365
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
ethane;methoxymethane;methyl benzoate
CID 90999424
ethoxy(trimethyl)silane;methyl benzoate
CID 91180329
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
4-methoxy-2-methylaniline;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
CID 175081432
methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol
CID 175258960
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate
CID 174726726
bromobenzene;methyl benzoate
CID 175243928

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The IUPAC name of 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene (CID 175291650) is 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene.
What is the SMILES notation for 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The canonical SMILES for 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene is COC(=O)c1ccccc1.NC(=O)CCBr.c1cc2cc(c1)OC2.
What is the InChIKey of 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The InChIKey is VEBAFGZZBAGXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H6O.C3H6BrNO/c1-10-8(9)7-5-3-2-4-6-7;1-2-6-4-7(3-1)8-5-6;4-2-1-3(5)6/h2-6H,1H3;1-4H,5H2;1-2H2,(H2,5,6).
What are the key properties of 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene has a molecular weight of 394.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanamide;methyl benzoate;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene is sourced from PubChem (CID 175291650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).