butanenitrile;ethane

C6H13N — CID 91457061

IUPACbutanenitrile;ethane
SMILESCC.CCCC#N
InChIInChI=1S/C4H7N.C2H6/c1-2-3-4-5;1-2/h2-3H2,1H3;1-2H3
InChIKeyWAIYCKVPUHBGLC-UHFFFAOYSA-N
MW99.18 g/mol
LogP2.34
Rot. Bonds1

About butanenitrile;ethane

butanenitrile;ethane (PubChem CID 91457061) has the molecular formula C6H13N and a molecular weight of 99.18 g/mol. Its IUPAC name is butanenitrile;ethane.

Molecular Properties

Compound Namebutanenitrile;ethane
PubChem CID91457061
Molecular FormulaC6H13N
Molecular Weight99.18 g/mol
Exact Mass99.10
IUPAC Namebutanenitrile;ethane
SMILESCC.CCCC#N
InChIInChI=1S/C4H7N.C2H6/c1-2-3-4-5;1-2/h2-3H2,1H3;1-2H3
InChIKeyWAIYCKVPUHBGLC-UHFFFAOYSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.18
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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butanenitrile;ethene;prop-1-ene
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octadecanenitrile
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undecanenitrile
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2-cyanoethyl(triethyl)phosphanium
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butane;propanenitrile
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Frequently Asked Questions

What is the IUPAC name of butanenitrile;ethane?
The IUPAC name of butanenitrile;ethane (CID 91457061) is butanenitrile;ethane.
What is the SMILES notation for butanenitrile;ethane?
The canonical SMILES for butanenitrile;ethane is CC.CCCC#N.
What is the InChIKey of butanenitrile;ethane?
The InChIKey is WAIYCKVPUHBGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.C2H6/c1-2-3-4-5;1-2/h2-3H2,1H3;1-2H3.
What are the key properties of butanenitrile;ethane?
butanenitrile;ethane has a molecular weight of 99.18 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;ethane is sourced from PubChem (CID 91457061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).