4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile

C15H17N3 — CID 114002357

IUPAC4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile
SMILESCC(C)(C)C1CN(c2ccc(C#N)c(C#N)c2)C1
InChIInChI=1S/C15H17N3/c1-15(2,3)13-9-18(10-13)14-5-4-11(7-16)12(6-14)8-17/h4-6,13H,9-10H2,1-3H3
InChIKeyYSKVJYZQWLMLSF-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.91
Rot. Bonds1

About 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile

4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 114002357) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile
PubChem CID114002357
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile
SMILESCC(C)(C)C1CN(c2ccc(C#N)c(C#N)c2)C1
InChIInChI=1S/C15H17N3/c1-15(2,3)13-9-18(10-13)14-5-4-11(7-16)12(6-14)8-17/h4-6,13H,9-10H2,1-3H3
InChIKeyYSKVJYZQWLMLSF-UHFFFAOYSA-N
XLogP2.91
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile (CID 114002357) is 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile is CC(C)(C)C1CN(c2ccc(C#N)c(C#N)c2)C1.
What is the InChIKey of 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is YSKVJYZQWLMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-15(2,3)13-9-18(10-13)14-5-4-11(7-16)12(6-14)8-17/h4-6,13H,9-10H2,1-3H3.
What are the key properties of 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile?
4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 239.32 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylazetidin-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 114002357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).