butanenitrile;methane;prop-2-enenitrile

C9H18N2 — CID 159651973

IUPACbutanenitrile;methane;prop-2-enenitrile
SMILESC.C.C=CC#N.CCCC#N
InChIInChI=1S/C4H7N.C3H3N.2CH4/c1-2-3-4-5;1-2-3-4;;/h2-3H2,1H3;2H,1H2;2*1H4
InChIKeyMRRKMXLGEYMGHI-UHFFFAOYSA-N
MW154.26 g/mol
LogP3.28
Rot. Bonds1

About butanenitrile;methane;prop-2-enenitrile

butanenitrile;methane;prop-2-enenitrile (PubChem CID 159651973) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is butanenitrile;methane;prop-2-enenitrile.

Molecular Properties

Compound Namebutanenitrile;methane;prop-2-enenitrile
PubChem CID159651973
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Namebutanenitrile;methane;prop-2-enenitrile
SMILESC.C.C=CC#N.CCCC#N
InChIInChI=1S/C4H7N.C3H3N.2CH4/c1-2-3-4-5;1-2-3-4;;/h2-3H2,1H3;2H,1H2;2*1H4
InChIKeyMRRKMXLGEYMGHI-UHFFFAOYSA-N
XLogP3.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

Propanenitrile;prop-2-enenitrile
CID 21801920
Hexanedinitrile;prop-2-enenitrile
CID 87997961
Propane;bis(prop-2-enenitrile)
CID 88255250
Butanenitrile;ethene;prop-1-ene
CID 134324567
Butanenitrile;ethane;prop-1-ene
CID 142204135
Acetonitrile;butanenitrile;ethane;ethene
CID 143235898
Molecular hydrogen;propanenitrile;prop-2-enenitrile
CID 158596334
Bis(2-methylpropanenitrile);prop-2-enenitrile
CID 159422773
Butanenitrile;prop-2-enenitrile
CID 160208107
Acetonitrile;propanenitrile;prop-2-enenitrile
CID 160604999
2-Methylbutanenitrile;prop-2-enenitrile
CID 161462983
Butanenitrile;methane;prop-2-enenitrile
CID 162008812

Frequently Asked Questions

What is the IUPAC name of butanenitrile;methane;prop-2-enenitrile?
The IUPAC name of butanenitrile;methane;prop-2-enenitrile (CID 159651973) is butanenitrile;methane;prop-2-enenitrile.
What is the SMILES notation for butanenitrile;methane;prop-2-enenitrile?
The canonical SMILES for butanenitrile;methane;prop-2-enenitrile is C.C.C=CC#N.CCCC#N.
What is the InChIKey of butanenitrile;methane;prop-2-enenitrile?
The InChIKey is MRRKMXLGEYMGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.C3H3N.2CH4/c1-2-3-4-5;1-2-3-4;;/h2-3H2,1H3;2H,1H2;2*1H4.
What are the key properties of butanenitrile;methane;prop-2-enenitrile?
butanenitrile;methane;prop-2-enenitrile has a molecular weight of 154.26 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;methane;prop-2-enenitrile is sourced from PubChem (CID 159651973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).