acetonitrile;3-methylbutan-1-ol;hydrate

C7H17NO2 — CID 87881666

IUPACacetonitrile;3-methylbutan-1-ol;hydrate
SMILESCC#N.CC(C)CCO.O
InChIInChI=1S/C5H12O.C2H3N.H2O/c1-5(2)3-4-6;1-2-3;/h5-6H,3-4H2,1-2H3;1H3;1H2
InChIKeyAQZZXRMASZGVAG-UHFFFAOYSA-N
MW147.22 g/mol
LogP0.73
Rot. Bonds2

About acetonitrile;3-methylbutan-1-ol;hydrate

acetonitrile;3-methylbutan-1-ol;hydrate (PubChem CID 87881666) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is acetonitrile;3-methylbutan-1-ol;hydrate.

Molecular Properties

Compound Nameacetonitrile;3-methylbutan-1-ol;hydrate
PubChem CID87881666
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Nameacetonitrile;3-methylbutan-1-ol;hydrate
SMILESCC#N.CC(C)CCO.O
InChIInChI=1S/C5H12O.C2H3N.H2O/c1-5(2)3-4-6;1-2-3;/h5-6H,3-4H2,1-2H3;1H3;1H2
InChIKeyAQZZXRMASZGVAG-UHFFFAOYSA-N
XLogP0.73
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;3-methylbutan-1-ol
CID 161349190
calcium;hydride;3-methylbutan-1-ol
CID 174734037
sodium;hydride;3-methylbutan-1-ol
CID 173128134
chloroform;3-methylbutan-1-ol
CID 173101838
ethane;3-methylbutan-1-ol;propane
CID 163391548
chloro hypochlorite;bis(3-methylbutan-1-ol);vanadium
CID 88737111
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
azane;ethanol;hexane;3-methylbutan-1-ol;hydrate
CID 174918967
3,5-dihydroxy-2-methylpentanenitrile;ethane
CID 142227151
formyl chloride;3-methylbutan-1-ol
CID 88598720
acetonitrile;ethane-1,2-diol;ethene
CID 130408546
2-methylbutan-2-ol;3-methylbutan-1-ol
CID 159050772

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-methylbutan-1-ol;hydrate?
The IUPAC name of acetonitrile;3-methylbutan-1-ol;hydrate (CID 87881666) is acetonitrile;3-methylbutan-1-ol;hydrate.
What is the SMILES notation for acetonitrile;3-methylbutan-1-ol;hydrate?
The canonical SMILES for acetonitrile;3-methylbutan-1-ol;hydrate is CC#N.CC(C)CCO.O.
What is the InChIKey of acetonitrile;3-methylbutan-1-ol;hydrate?
The InChIKey is AQZZXRMASZGVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O.C2H3N.H2O/c1-5(2)3-4-6;1-2-3;/h5-6H,3-4H2,1-2H3;1H3;1H2.
What are the key properties of acetonitrile;3-methylbutan-1-ol;hydrate?
acetonitrile;3-methylbutan-1-ol;hydrate has a molecular weight of 147.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-methylbutan-1-ol;hydrate is sourced from PubChem (CID 87881666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).