(3R)-3-(4-bromophenyl)oxane-3-carbonitrile

C12H12BrNO — CID 125449886

IUPAC(3R)-3-(4-bromophenyl)oxane-3-carbonitrile
SMILESN#C[C@]1(c2ccc(Br)cc2)CCCOC1
InChIInChI=1S/C12H12BrNO/c13-11-4-2-10(3-5-11)12(8-14)6-1-7-15-9-12/h2-5H,1,6-7,9H2/t12-/m1/s1
InChIKeyOFWXDGMOWXPNOA-GFCCVEGCSA-N
MW266.14 g/mol
LogP3.02
Rot. Bonds1

About (3R)-3-(4-bromophenyl)oxane-3-carbonitrile

(3R)-3-(4-bromophenyl)oxane-3-carbonitrile (PubChem CID 125449886) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)oxane-3-carbonitrile
PubChem CID125449886
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name(3R)-3-(4-bromophenyl)oxane-3-carbonitrile
SMILESN#C[C@]1(c2ccc(Br)cc2)CCCOC1
InChIInChI=1S/C12H12BrNO/c13-11-4-2-10(3-5-11)12(8-14)6-1-7-15-9-12/h2-5H,1,6-7,9H2/t12-/m1/s1
InChIKeyOFWXDGMOWXPNOA-GFCCVEGCSA-N
XLogP3.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
CID 124544632
(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
CID 125449794
(3R)-3-(4-fluorophenyl)oxane-3-carbonitrile
CID 125450406
3-(4-methylphenyl)oxane-3-carbonitrile
CID 131631913
3-(4-methoxyphenyl)oxane-3-carbonitrile
CID 142504213
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
3-pyridin-4-yloxolane-3-carbonitrile
CID 130160291
[3-(4-bromophenyl)oxan-3-yl]methanamine
CID 83826005
1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile
CID 166161953
4-(4-bromophenyl)piperidine-4-carbonitrile;ethane
CID 144857874
3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile
CID 116873187
3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile
CID 116873126

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)oxane-3-carbonitrile?
The IUPAC name of (3R)-3-(4-bromophenyl)oxane-3-carbonitrile (CID 125449886) is (3R)-3-(4-bromophenyl)oxane-3-carbonitrile.
What is the SMILES notation for (3R)-3-(4-bromophenyl)oxane-3-carbonitrile?
The canonical SMILES for (3R)-3-(4-bromophenyl)oxane-3-carbonitrile is N#C[C@]1(c2ccc(Br)cc2)CCCOC1.
What is the InChIKey of (3R)-3-(4-bromophenyl)oxane-3-carbonitrile?
The InChIKey is OFWXDGMOWXPNOA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-11-4-2-10(3-5-11)12(8-14)6-1-7-15-9-12/h2-5H,1,6-7,9H2/t12-/m1/s1.
What are the key properties of (3R)-3-(4-bromophenyl)oxane-3-carbonitrile?
(3R)-3-(4-bromophenyl)oxane-3-carbonitrile has a molecular weight of 266.14 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)oxane-3-carbonitrile is sourced from PubChem (CID 125449886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).