5-(chloromethyl)-2-propan-2-ylbenzonitrile

C11H12ClN — CID 58020865

IUPAC5-(chloromethyl)-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(CCl)cc1C#N
InChIInChI=1S/C11H12ClN/c1-8(2)11-4-3-9(6-12)5-10(11)7-13/h3-5,8H,6H2,1-2H3
InChIKeyHPAPNLDTTQGESW-UHFFFAOYSA-N
MW193.68 g/mol
LogP3.42
Rot. Bonds2

About 5-(chloromethyl)-2-propan-2-ylbenzonitrile

5-(chloromethyl)-2-propan-2-ylbenzonitrile (PubChem CID 58020865) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 5-(chloromethyl)-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-2-propan-2-ylbenzonitrile
PubChem CID58020865
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name5-(chloromethyl)-2-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(CCl)cc1C#N
InChIInChI=1S/C11H12ClN/c1-8(2)11-4-3-9(6-12)5-10(11)7-13/h3-5,8H,6H2,1-2H3
InChIKeyHPAPNLDTTQGESW-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 53.42
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 5-(chloromethyl)-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-(chloromethyl)-2-propan-2-ylbenzonitrile (CID 58020865) is 5-(chloromethyl)-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-(chloromethyl)-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-(chloromethyl)-2-propan-2-ylbenzonitrile is CC(C)c1ccc(CCl)cc1C#N.
What is the InChIKey of 5-(chloromethyl)-2-propan-2-ylbenzonitrile?
The InChIKey is HPAPNLDTTQGESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-8(2)11-4-3-9(6-12)5-10(11)7-13/h3-5,8H,6H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-propan-2-ylbenzonitrile?
5-(chloromethyl)-2-propan-2-ylbenzonitrile has a molecular weight of 193.68 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 58020865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).