acetonitrile;1-butyl-2-ethenylbenzene

C14H19N — CID 18674742

IUPACacetonitrile;1-butyl-2-ethenylbenzene
SMILESC=Cc1ccccc1CCCC.CC#N
InChIInChI=1S/C12H16.C2H3N/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-2-3/h4,6-7,9-10H,2-3,5,8H2,1H3;1H3
InChIKeyWRZGZYKWSMABJM-UHFFFAOYSA-N
MW201.31 g/mol
LogP4.20
Rot. Bonds4

About acetonitrile;1-butyl-2-ethenylbenzene

acetonitrile;1-butyl-2-ethenylbenzene (PubChem CID 18674742) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is acetonitrile;1-butyl-2-ethenylbenzene.

Molecular Properties

Compound Nameacetonitrile;1-butyl-2-ethenylbenzene
PubChem CID18674742
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Nameacetonitrile;1-butyl-2-ethenylbenzene
SMILESC=Cc1ccccc1CCCC.CC#N
InChIInChI=1S/C12H16.C2H3N/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-2-3/h4,6-7,9-10H,2-3,5,8H2,1H3;1H3
InChIKeyWRZGZYKWSMABJM-UHFFFAOYSA-N
XLogP4.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethenyl-2-pentylbenzene
CID 22171756
acetic acid;1-butyl-2-ethenylbenzene
CID 174903313
1-butyl-2-ethenylbenzene;1-butyl-4-ethenylbenzene
CID 158873338
1-ethenyl-2-[5-(2-ethenylphenyl)pentyl]benzene
CID 22572053
1-butyl-2-chloro-3-ethenylbenzene
CID 174299293
1-butyl-2-ethenylbenzene;2-ethoxyacetic acid
CID 174381438
(2-butyl-6-ethenylphenyl)methanamine
CID 70520370
1,2-bis(ethenyl)-3-octadecylbenzene
CID 18628258
1-butyl-2-prop-2-enylbenzene
CID 18786435
1-(7-bromoheptyl)-2-ethenylbenzene
CID 22468213
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
1-butyl-2-ethenylbenzene;5-ethenyl-1,5-dimethylcyclohexa-1,3-diene
CID 173037203

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-butyl-2-ethenylbenzene?
The IUPAC name of acetonitrile;1-butyl-2-ethenylbenzene (CID 18674742) is acetonitrile;1-butyl-2-ethenylbenzene.
What is the SMILES notation for acetonitrile;1-butyl-2-ethenylbenzene?
The canonical SMILES for acetonitrile;1-butyl-2-ethenylbenzene is C=Cc1ccccc1CCCC.CC#N.
What is the InChIKey of acetonitrile;1-butyl-2-ethenylbenzene?
The InChIKey is WRZGZYKWSMABJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C2H3N/c1-3-5-8-12-10-7-6-9-11(12)4-2;1-2-3/h4,6-7,9-10H,2-3,5,8H2,1H3;1H3.
What are the key properties of acetonitrile;1-butyl-2-ethenylbenzene?
acetonitrile;1-butyl-2-ethenylbenzene has a molecular weight of 201.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-butyl-2-ethenylbenzene is sourced from PubChem (CID 18674742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).