5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile

C14H18ClN — CID 122644307

IUPAC5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(Cl)c(C#N)cc1C(C)(C)C
InChIInChI=1S/C14H18ClN/c1-9(2)11-7-13(15)10(8-16)6-12(11)14(3,4)5/h6-7,9H,1-5H3
InChIKeyWLVXZQMDZBXZPD-UHFFFAOYSA-N
MW235.76 g/mol
LogP4.63
Rot. Bonds1

About 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile

5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile (PubChem CID 122644307) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile
PubChem CID122644307
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(Cl)c(C#N)cc1C(C)(C)C
InChIInChI=1S/C14H18ClN/c1-9(2)11-7-13(15)10(8-16)6-12(11)14(3,4)5/h6-7,9H,1-5H3
InChIKeyWLVXZQMDZBXZPD-UHFFFAOYSA-N
XLogP4.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
CID 139402598
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
CID 130634457
2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
CID 122646546
1-tert-butyl-5-chloro-2-propan-2-yl-4-(trifluoromethoxy)benzene
CID 176750552
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
5-chloro-4-methoxy-2-propan-2-ylbenzonitrile
CID 117299631
5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
CID 158090877
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
3-chloro-4-(2-methylbutan-2-yl)-5-propan-2-ylbenzonitrile
CID 138574823
2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
CID 100586525

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile?
The IUPAC name of 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile (CID 122644307) is 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile?
The canonical SMILES for 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile is CC(C)c1cc(Cl)c(C#N)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile?
The InChIKey is WLVXZQMDZBXZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-9(2)11-7-13(15)10(8-16)6-12(11)14(3,4)5/h6-7,9H,1-5H3.
What are the key properties of 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile?
5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile has a molecular weight of 235.76 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloro-4-propan-2-ylbenzonitrile is sourced from PubChem (CID 122644307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).