(E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile

C13H14ClN — CID 88504581

IUPAC(E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile
SMILESC/C(=C\c1cccc(CCl)c1)CCC#N
InChIInChI=1S/C13H14ClN/c1-11(4-3-7-15)8-12-5-2-6-13(9-12)10-14/h2,5-6,8-9H,3-4,10H2,1H3/b11-8+
InChIKeyINRVQXOQWIOVEC-DHZHZOJOSA-N
MW219.71 g/mol
LogP4.13
Rot. Bonds4

About (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile

(E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile (PubChem CID 88504581) has the molecular formula C13H14ClN and a molecular weight of 219.71 g/mol. Its IUPAC name is (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile.

Molecular Properties

Compound Name(E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile
PubChem CID88504581
Molecular FormulaC13H14ClN
Molecular Weight219.71 g/mol
Exact Mass219.08
IUPAC Name(E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile
SMILESC/C(=C\c1cccc(CCl)c1)CCC#N
InChIInChI=1S/C13H14ClN/c1-11(4-3-7-15)8-12-5-2-6-13(9-12)10-14/h2,5-6,8-9H,3-4,10H2,1H3/b11-8+
InChIKeyINRVQXOQWIOVEC-DHZHZOJOSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile?
The IUPAC name of (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile (CID 88504581) is (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile.
What is the SMILES notation for (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile?
The canonical SMILES for (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile is C/C(=C\c1cccc(CCl)c1)CCC#N.
What is the InChIKey of (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile?
The InChIKey is INRVQXOQWIOVEC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14ClN/c1-11(4-3-7-15)8-12-5-2-6-13(9-12)10-14/h2,5-6,8-9H,3-4,10H2,1H3/b11-8+.
What are the key properties of (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile?
(E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile has a molecular weight of 219.71 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[3-(chloromethyl)phenyl]-4-methylpent-4-enenitrile is sourced from PubChem (CID 88504581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).