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

C10H8ClNO3 — CID 84790456

IUPAC2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
SMILESCOc1c(CC#N)cc2c(c1Cl)OCO2
InChIInChI=1S/C10H8ClNO3/c1-13-9-6(2-3-12)4-7-10(8(9)11)15-5-14-7/h4H,2,5H2,1H3
InChIKeyHUSLBMKLGSWNRM-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.14
Rot. Bonds2

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

2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 84790456) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID84790456
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
SMILESCOc1c(CC#N)cc2c(c1Cl)OCO2
InChIInChI=1S/C10H8ClNO3/c1-13-9-6(2-3-12)4-7-10(8(9)11)15-5-14-7/h4H,2,5H2,1H3
InChIKeyHUSLBMKLGSWNRM-UHFFFAOYSA-N
XLogP2.14
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 117333233
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 117363636
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 84791663
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
2-(7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 45097791
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile (CID 84790456) is 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile is COc1c(CC#N)cc2c(c1Cl)OCO2.
What is the InChIKey of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is HUSLBMKLGSWNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-13-9-6(2-3-12)4-7-10(8(9)11)15-5-14-7/h4H,2,5H2,1H3.
What are the key properties of 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 225.63 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 84790456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).