3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile

C13H15ClN2 — CID 169030288

IUPAC3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile
SMILESCC(C)N1CC(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C13H15ClN2/c1-9(2)16-7-11(8-16)12-4-3-10(6-15)5-13(12)14/h3-5,9,11H,7-8H2,1-2H3
InChIKeyJSFGMBDIBPWOJJ-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.02
Rot. Bonds2

About 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile

3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile (PubChem CID 169030288) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile
PubChem CID169030288
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile
SMILESCC(C)N1CC(c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C13H15ClN2/c1-9(2)16-7-11(8-16)12-4-3-10(6-15)5-13(12)14/h3-5,9,11H,7-8H2,1-2H3
InChIKeyJSFGMBDIBPWOJJ-UHFFFAOYSA-N
XLogP3.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile (CID 169030288) is 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile is CC(C)N1CC(c2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile?
The InChIKey is JSFGMBDIBPWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-9(2)16-7-11(8-16)12-4-3-10(6-15)5-13(12)14/h3-5,9,11H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile?
3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile is sourced from PubChem (CID 169030288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).