2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile

C10H8ClNO2 — CID 84780937

IUPAC2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCc1c(Cl)c(CC#N)cc2c1OCO2
InChIInChI=1S/C10H8ClNO2/c1-6-9(11)7(2-3-12)4-8-10(6)14-5-13-8/h4H,2,5H2,1H3
InChIKeyFHIVYOLQRHMVEX-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.44
Rot. Bonds1

About 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile

2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 84780937) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID84780937
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCc1c(Cl)c(CC#N)cc2c1OCO2
InChIInChI=1S/C10H8ClNO2/c1-6-9(11)7(2-3-12)4-8-10(6)14-5-13-8/h4H,2,5H2,1H3
InChIKeyFHIVYOLQRHMVEX-UHFFFAOYSA-N
XLogP2.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305868
2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84766833
3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117329520
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 83886131
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 84791663
2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
CID 84781934
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296424

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile (CID 84780937) is 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile is Cc1c(Cl)c(CC#N)cc2c1OCO2.
What is the InChIKey of 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is FHIVYOLQRHMVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6-9(11)7(2-3-12)4-8-10(6)14-5-13-8/h4H,2,5H2,1H3.
What are the key properties of 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile?
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 209.63 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 84780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).