acetonitrile;butan-1-ol;propan-2-ol

C9H21NO2 — CID 161265407

IUPACacetonitrile;butan-1-ol;propan-2-ol
SMILESCC#N.CC(C)O.CCCCO
InChIInChI=1S/C4H10O.C3H8O.C2H3N/c1-2-3-4-5;1-3(2)4;1-2-3/h5H,2-4H2,1H3;3-4H,1-2H3;1H3
InChIKeyVDCPDQFRFWUYDP-UHFFFAOYSA-N
MW175.27 g/mol
LogP1.70
Rot. Bonds2

About acetonitrile;butan-1-ol;propan-2-ol

acetonitrile;butan-1-ol;propan-2-ol (PubChem CID 161265407) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is acetonitrile;butan-1-ol;propan-2-ol.

Molecular Properties

Compound Nameacetonitrile;butan-1-ol;propan-2-ol
PubChem CID161265407
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Nameacetonitrile;butan-1-ol;propan-2-ol
SMILESCC#N.CC(C)O.CCCCO
InChIInChI=1S/C4H10O.C3H8O.C2H3N/c1-2-3-4-5;1-3(2)4;1-2-3/h5H,2-4H2,1H3;3-4H,1-2H3;1H3
InChIKeyVDCPDQFRFWUYDP-UHFFFAOYSA-N
XLogP1.70
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(1,2,3,4-13C4)butan-1-ol
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butan-1-ol;ethanol;methanol;2-methylpropan-1-ol;propan-1-ol;propan-2-ol
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tris(butan-1-ol);zirconium
CID 25200102
butane;butan-1-ol
CID 19774960
butan-1-ol;cadmium
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Frequently Asked Questions

What is the IUPAC name of acetonitrile;butan-1-ol;propan-2-ol?
The IUPAC name of acetonitrile;butan-1-ol;propan-2-ol (CID 161265407) is acetonitrile;butan-1-ol;propan-2-ol.
What is the SMILES notation for acetonitrile;butan-1-ol;propan-2-ol?
The canonical SMILES for acetonitrile;butan-1-ol;propan-2-ol is CC#N.CC(C)O.CCCCO.
What is the InChIKey of acetonitrile;butan-1-ol;propan-2-ol?
The InChIKey is VDCPDQFRFWUYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H8O.C2H3N/c1-2-3-4-5;1-3(2)4;1-2-3/h5H,2-4H2,1H3;3-4H,1-2H3;1H3.
What are the key properties of acetonitrile;butan-1-ol;propan-2-ol?
acetonitrile;butan-1-ol;propan-2-ol has a molecular weight of 175.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;butan-1-ol;propan-2-ol is sourced from PubChem (CID 161265407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).