5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane

C14H22BrNO2 — CID 143838433

IUPAC5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane
SMILESC=C/C=C\C/C=C(\C)N1CC(CBr)OC1=O.CC
InChIInChI=1S/C12H16BrNO2.C2H6/c1-3-4-5-6-7-10(2)14-9-11(8-13)16-12(14)15;1-2/h3-5,7,11H,1,6,8-9H2,2H3;1-2H3/b5-4-,10-7+;
InChIKeyMLRFSAUXQJBFNI-FDLCTBCBSA-N
MW316.24 g/mol
LogP4.26
Rot. Bonds5

About 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane

5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane (PubChem CID 143838433) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane.

Molecular Properties

Compound Name5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane
PubChem CID143838433
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane
SMILESC=C/C=C\C/C=C(\C)N1CC(CBr)OC1=O.CC
InChIInChI=1S/C12H16BrNO2.C2H6/c1-3-4-5-6-7-10(2)14-9-11(8-13)16-12(14)15;1-2/h3-5,7,11H,1,6,8-9H2,2H3;1-2H3/b5-4-,10-7+;
InChIKeyMLRFSAUXQJBFNI-FDLCTBCBSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane with MolForge

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Related Compounds

(5S)-5-(bromomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 95564147
(3Z,6Z)-7-methylnona-1,3,6-triene
CID 143723306
5-(bromomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 51000280
ethane;(3S)-1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methylazetidin-2-one;methanol
CID 143448351
ethane;5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 142623214
O-methyl N-[[3-(5-methylhepta-2,4,6-trien-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 90989375
5-(bromomethyl)-3-(3,3,3-trifluoropropyl)-1,3-oxazolidin-2-one
CID 82378835
5-(bromomethyl)-3-(furan-2-ylmethyl)-1,3-oxazolidin-2-one
CID 82380170
(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 102077158
5-(bromomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 104673307
ethane;formaldehyde;N-[[2-oxo-3-[(2E,4Z)-6-(3-oxomorpholin-4-yl)hexa-2,4-dien-3-yl]-1,3-oxazolidin-5-yl]methyl]formamide
CID 144658188
N-[[(5S)-3-[(2E,4Z)-4-fluoro-5-[4-[(3-fluoropropylamino)methyl]phenyl]hepta-2,4,6-trien-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 88889242

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane?
The IUPAC name of 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane (CID 143838433) is 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane.
What is the SMILES notation for 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane?
The canonical SMILES for 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane is C=C/C=C\C/C=C(\C)N1CC(CBr)OC1=O.CC.
What is the InChIKey of 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane?
The InChIKey is MLRFSAUXQJBFNI-FDLCTBCBSA-N. The full InChI is InChI=1S/C12H16BrNO2.C2H6/c1-3-4-5-6-7-10(2)14-9-11(8-13)16-12(14)15;1-2/h3-5,7,11H,1,6,8-9H2,2H3;1-2H3/b5-4-,10-7+;.
What are the key properties of 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane?
5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane has a molecular weight of 316.24 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-[(2E,5Z)-octa-2,5,7-trien-2-yl]-1,3-oxazolidin-2-one;ethane is sourced from PubChem (CID 143838433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).