(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile

C12H13NO — CID 125063215

IUPAC(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
SMILESCc1cccc([C@]2(C#N)CCOC2)c1
InChIInChI=1S/C12H13NO/c1-10-3-2-4-11(7-10)12(8-13)5-6-14-9-12/h2-4,7H,5-6,9H2,1H3/t12-/m0/s1
InChIKeyWURNIYQXOKYEEH-LBPRGKRZSA-N
MW187.24 g/mol
LogP2.18
Rot. Bonds1

About (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile

(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile (PubChem CID 125063215) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
PubChem CID125063215
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
SMILESCc1cccc([C@]2(C#N)CCOC2)c1
InChIInChI=1S/C12H13NO/c1-10-3-2-4-11(7-10)12(8-13)5-6-14-9-12/h2-4,7H,5-6,9H2,1H3/t12-/m0/s1
InChIKeyWURNIYQXOKYEEH-LBPRGKRZSA-N
XLogP2.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylphenyl)oxolan-3-ol
CID 63331929
4-hydroxy-1-(3-methylphenyl)cyclohexane-1-carbonitrile
CID 21433542
4-(3-iodophenyl)oxane-4-carbonitrile
CID 11771377
(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
CID 125449794
3-(4-methylphenyl)oxane-3-carbonitrile
CID 131631913
3-pyridin-4-yloxolane-3-carbonitrile
CID 130160291
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
3-(3-fluorophenyl)oxetane-3-carbonitrile
CID 112707055
(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
CID 124544632
1-(1-ethynylcyclopropyl)-3-methylbenzene
CID 165442265
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460
2-methyl-2-(3-methylphenyl)oxirane
CID 62774936

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile?
The IUPAC name of (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile (CID 125063215) is (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile.
What is the SMILES notation for (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile?
The canonical SMILES for (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile is Cc1cccc([C@]2(C#N)CCOC2)c1.
What is the InChIKey of (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile?
The InChIKey is WURNIYQXOKYEEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO/c1-10-3-2-4-11(7-10)12(8-13)5-6-14-9-12/h2-4,7H,5-6,9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile?
(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methylphenyl)oxolane-3-carbonitrile is sourced from PubChem (CID 125063215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).