2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile

C17H22ClN — CID 155108445

IUPAC2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile
SMILESCCC/C(CC)=C(\CC)c1cc(C#N)c(Cl)cc1C
InChIInChI=1S/C17H22ClN/c1-5-8-13(6-2)15(7-3)16-10-14(11-19)17(18)9-12(16)4/h9-10H,5-8H2,1-4H3/b15-13+
InChIKeyMJGPEMNTXOTIMH-FYWRMAATSA-N
MW275.82 g/mol
LogP5.89
Rot. Bonds5

About 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile

2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile (PubChem CID 155108445) has the molecular formula C17H22ClN and a molecular weight of 275.82 g/mol. Its IUPAC name is 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile
PubChem CID155108445
Molecular FormulaC17H22ClN
Molecular Weight275.82 g/mol
Exact Mass275.14
IUPAC Name2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile
SMILESCCC/C(CC)=C(\CC)c1cc(C#N)c(Cl)cc1C
InChIInChI=1S/C17H22ClN/c1-5-8-13(6-2)15(7-3)16-10-14(11-19)17(18)9-12(16)4/h9-10H,5-8H2,1-4H3/b15-13+
InChIKeyMJGPEMNTXOTIMH-FYWRMAATSA-N
XLogP5.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.82
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile?
The IUPAC name of 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile (CID 155108445) is 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile.
What is the SMILES notation for 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile?
The canonical SMILES for 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile is CCC/C(CC)=C(\CC)c1cc(C#N)c(Cl)cc1C.
What is the InChIKey of 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile?
The InChIKey is MJGPEMNTXOTIMH-FYWRMAATSA-N. The full InChI is InChI=1S/C17H22ClN/c1-5-8-13(6-2)15(7-3)16-10-14(11-19)17(18)9-12(16)4/h9-10H,5-8H2,1-4H3/b15-13+.
What are the key properties of 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile?
2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile has a molecular weight of 275.82 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile is sourced from PubChem (CID 155108445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).