2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile

C10H17NO — CID 126691172

IUPAC2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile
SMILESCC(C)C1CCO[C@H](CC#N)C1
InChIInChI=1S/C10H17NO/c1-8(2)9-4-6-12-10(7-9)3-5-11/h8-10H,3-4,6-7H2,1-2H3/t9?,10-/m1/s1
InChIKeySTTMQUZPEQPEFB-QVDQXJPCSA-N
MW167.25 g/mol
LogP2.35
Rot. Bonds2

About 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile

2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile (PubChem CID 126691172) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile
PubChem CID126691172
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile
SMILESCC(C)C1CCO[C@H](CC#N)C1
InChIInChI=1S/C10H17NO/c1-8(2)9-4-6-12-10(7-9)3-5-11/h8-10H,3-4,6-7H2,1-2H3/t9?,10-/m1/s1
InChIKeySTTMQUZPEQPEFB-QVDQXJPCSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile (CID 126691172) is 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile is CC(C)C1CCO[C@H](CC#N)C1.
What is the InChIKey of 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile?
The InChIKey is STTMQUZPEQPEFB-QVDQXJPCSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)9-4-6-12-10(7-9)3-5-11/h8-10H,3-4,6-7H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile?
2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile has a molecular weight of 167.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-propan-2-yloxan-2-yl]acetonitrile is sourced from PubChem (CID 126691172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).