(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile

C11H10BrNO — CID 124544632

IUPAC(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
SMILESN#C[C@@]1(c2ccc(Br)cc2)CCOC1
InChIInChI=1S/C11H10BrNO/c12-10-3-1-9(2-4-10)11(7-13)5-6-14-8-11/h1-4H,5-6,8H2/t11-/m0/s1
InChIKeyPMJHKEFOYTXRNF-NSHDSACASA-N
MW252.11 g/mol
LogP2.63
Rot. Bonds1

About (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile

(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile (PubChem CID 124544632) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
PubChem CID124544632
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
SMILESN#C[C@@]1(c2ccc(Br)cc2)CCOC1
InChIInChI=1S/C11H10BrNO/c12-10-3-1-9(2-4-10)11(7-13)5-6-14-8-11/h1-4H,5-6,8H2/t11-/m0/s1
InChIKeyPMJHKEFOYTXRNF-NSHDSACASA-N
XLogP2.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-bromophenyl)oxane-3-carbonitrile
CID 125449886
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
3-pyridin-4-yloxolane-3-carbonitrile
CID 130160291
(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
(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
CID 125063215
3-(4-methoxyphenyl)oxane-3-carbonitrile
CID 142504213
5-(3-cyanooxolan-3-yl)pyridine-2-carboxylic acid
CID 130407792
1-(4-bromophenyl)-3-methylidenecyclobutane-1-carbonitrile
CID 166161953
4-(4-bromophenyl)piperidine-4-carbonitrile;ethane
CID 144857874
ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
CID 177063779

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile?
The IUPAC name of (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile (CID 124544632) is (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile.
What is the SMILES notation for (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile?
The canonical SMILES for (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile is N#C[C@@]1(c2ccc(Br)cc2)CCOC1.
What is the InChIKey of (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile?
The InChIKey is PMJHKEFOYTXRNF-NSHDSACASA-N. The full InChI is InChI=1S/C11H10BrNO/c12-10-3-1-9(2-4-10)11(7-13)5-6-14-8-11/h1-4H,5-6,8H2/t11-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile?
(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)oxolane-3-carbonitrile is sourced from PubChem (CID 124544632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).