3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one

C16H16BrNO2 — CID 71469436

IUPAC3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1/C=C1/CCC=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-14-7-5-12(6-8-14)15-4-2-1-3-13(15)11-18-9-10-20-16(18)19/h2,4-8,11,15H,1,3,9-10H2/b13-11-/t15-/m0/s1
InChIKeyPGBCJGOBIMBRFI-HVCHUGMYSA-N
MW334.21 g/mol
LogP4.22
Rot. Bonds2

About 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one

3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one (PubChem CID 71469436) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
PubChem CID71469436
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1/C=C1/CCC=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-14-7-5-12(6-8-14)15-4-2-1-3-13(15)11-18-9-10-20-16(18)19/h2,4-8,11,15H,1,3,9-10H2/b13-11-/t15-/m0/s1
InChIKeyPGBCJGOBIMBRFI-HVCHUGMYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
3-[2-(4-Bromophenyl)ethynyl]-1,3-oxazolidin-2-one
CID 71472805
(4S)-3-[(E)-2-bromo-2-phenylethenyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101082491
(4S)-3-[(Z)-2-bromo-2-phenylethenyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101082492
3-[(Z)-[(2S,5R)-5-methyl-2-phenylcyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
CID 125508766
3-[(E)-2-bromo-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 134893935
3-[(Z)-2-bromo-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 134894073
3-[(Z)-[(2S)-3-methyl-2-phenylcyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
CID 134946570
3-[(Z)-[(2S,6R)-3,6-dimethyl-2-phenylcyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
CID 134946571
3-[(Z)-[(2S)-2-phenylcyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
CID 134965374
3-[(Z)-[(2S,5R)-2,5-diphenylcyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
CID 135061677
3-[(Z)-[(2S,5S,6R)-5,6-dimethyl-2-phenylcyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
CID 135062837

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one (CID 71469436) is 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one is O=C1OCCN1/C=C1/CCC=C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one?
The InChIKey is PGBCJGOBIMBRFI-HVCHUGMYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-14-7-5-12(6-8-14)15-4-2-1-3-13(15)11-18-9-10-20-16(18)19/h2,4-8,11,15H,1,3,9-10H2/b13-11-/t15-/m0/s1.
What are the key properties of 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one?
3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one has a molecular weight of 334.21 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71469436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).