acetonitrile;2-(oxolan-2-yl)acetic acid

C8H13NO3 — CID 67212386

IUPACacetonitrile;2-(oxolan-2-yl)acetic acid
SMILESCC#N.O=C(O)CC1CCCO1
InChIInChI=1S/C6H10O3.C2H3N/c7-6(8)4-5-2-1-3-9-5;1-2-3/h5H,1-4H2,(H,7,8);1H3
InChIKeyBOGUJKRZZPTPOK-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.17
Rot. Bonds2

About acetonitrile;2-(oxolan-2-yl)acetic acid

acetonitrile;2-(oxolan-2-yl)acetic acid (PubChem CID 67212386) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is acetonitrile;2-(oxolan-2-yl)acetic acid.

Molecular Properties

Compound Nameacetonitrile;2-(oxolan-2-yl)acetic acid
PubChem CID67212386
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameacetonitrile;2-(oxolan-2-yl)acetic acid
SMILESCC#N.O=C(O)CC1CCCO1
InChIInChI=1S/C6H10O3.C2H3N/c7-6(8)4-5-2-1-3-9-5;1-2-3/h5H,1-4H2,(H,7,8);1H3
InChIKeyBOGUJKRZZPTPOK-UHFFFAOYSA-N
XLogP1.17
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
2-[(2S)-4-[2-[(2R)-oxolan-2-yl]acetyl]morpholin-2-yl]acetic acid
CID 124515284
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838
2-cyano-3-(oxolan-2-yl)propanoic acid
CID 154380651
2-(oxolan-2-yl)-N-prop-2-ynylacetamide
CID 60769102
4-methyl-1-(oxolan-2-yl)hexan-2-one
CID 62621142
N-(2-cyanoethyl)-2-(oxolan-2-yl)-N-propan-2-ylacetamide
CID 62491240
2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]acetic acid
CID 79608204
1,1,1-trifluoro-3-(oxolan-2-yl)propan-2-one
CID 62963522
1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
CID 114998406
2-methyl-2-[4-[2-(oxolan-2-yl)acetyl]piperazin-1-yl]propanenitrile
CID 65156463

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(oxolan-2-yl)acetic acid?
The IUPAC name of acetonitrile;2-(oxolan-2-yl)acetic acid (CID 67212386) is acetonitrile;2-(oxolan-2-yl)acetic acid.
What is the SMILES notation for acetonitrile;2-(oxolan-2-yl)acetic acid?
The canonical SMILES for acetonitrile;2-(oxolan-2-yl)acetic acid is CC#N.O=C(O)CC1CCCO1.
What is the InChIKey of acetonitrile;2-(oxolan-2-yl)acetic acid?
The InChIKey is BOGUJKRZZPTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C2H3N/c7-6(8)4-5-2-1-3-9-5;1-2-3/h5H,1-4H2,(H,7,8);1H3.
What are the key properties of acetonitrile;2-(oxolan-2-yl)acetic acid?
acetonitrile;2-(oxolan-2-yl)acetic acid has a molecular weight of 171.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-(oxolan-2-yl)acetic acid is sourced from PubChem (CID 67212386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).