6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile

C11H10ClNO2 — CID 117320980

IUPAC6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile
SMILESCC(C)c1c(C#N)c(Cl)cc2c1OCO2
InChIInChI=1S/C11H10ClNO2/c1-6(2)10-7(4-13)8(12)3-9-11(10)15-5-14-9/h3,6H,5H2,1-2H3
InChIKeyKHNKINHNLMKLTR-UHFFFAOYSA-N
MW223.66 g/mol
LogP3.06
Rot. Bonds1

About 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile

6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile (PubChem CID 117320980) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile
PubChem CID117320980
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile
SMILESCC(C)c1c(C#N)c(Cl)cc2c1OCO2
InChIInChI=1S/C11H10ClNO2/c1-6(2)10-7(4-13)8(12)3-9-11(10)15-5-14-9/h3,6H,5H2,1-2H3
InChIKeyKHNKINHNLMKLTR-UHFFFAOYSA-N
XLogP3.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117495919
1-(6-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389985
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
CID 84781934
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117389986
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117395128
2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 62915670
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
CID 84702184

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile (CID 117320980) is 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile is CC(C)c1c(C#N)c(Cl)cc2c1OCO2.
What is the InChIKey of 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile?
The InChIKey is KHNKINHNLMKLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-6(2)10-7(4-13)8(12)3-9-11(10)15-5-14-9/h3,6H,5H2,1-2H3.
What are the key properties of 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile?
6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile has a molecular weight of 223.66 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 117320980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).