butane;propanenitrile

C7H15N — CID 174979809

IUPACbutane;propanenitrile
SMILESCCC#N.CCCC
InChIInChI=1S/C4H10.C3H5N/c1-3-4-2;1-2-3-4/h3-4H2,1-2H3;2H2,1H3
InChIKeyBDAVGUOLNCBDMV-UHFFFAOYSA-N
MW113.20 g/mol
LogP2.73
Rot. Bonds1

About butane;propanenitrile

butane;propanenitrile (PubChem CID 174979809) has the molecular formula C7H15N and a molecular weight of 113.20 g/mol. Its IUPAC name is butane;propanenitrile.

Molecular Properties

Compound Namebutane;propanenitrile
PubChem CID174979809
Molecular FormulaC7H15N
Molecular Weight113.20 g/mol
Exact Mass113.12
IUPAC Namebutane;propanenitrile
SMILESCCC#N.CCCC
InChIInChI=1S/C4H10.C3H5N/c1-3-4-2;1-2-3-4/h3-4H2,1-2H3;2H2,1H3
InChIKeyBDAVGUOLNCBDMV-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.20
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butane;propanenitrile?
The IUPAC name of butane;propanenitrile (CID 174979809) is butane;propanenitrile.
What is the SMILES notation for butane;propanenitrile?
The canonical SMILES for butane;propanenitrile is CCC#N.CCCC.
What is the InChIKey of butane;propanenitrile?
The InChIKey is BDAVGUOLNCBDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H5N/c1-3-4-2;1-2-3-4/h3-4H2,1-2H3;2H2,1H3.
What are the key properties of butane;propanenitrile?
butane;propanenitrile has a molecular weight of 113.20 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;propanenitrile is sourced from PubChem (CID 174979809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).