2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile

C9H6ClNO3 — CID 84781934

IUPAC2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
SMILESN#CCc1c(O)c(Cl)cc2c1OCO2
InChIInChI=1S/C9H6ClNO3/c10-6-3-7-9(14-4-13-7)5(1-2-11)8(6)12/h3,12H,1,4H2
InChIKeyUDRNGVGJXDZZDC-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.84
Rot. Bonds1

About 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile

2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile (PubChem CID 84781934) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
PubChem CID84781934
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
SMILESN#CCc1c(O)c(Cl)cc2c1OCO2
InChIInChI=1S/C9H6ClNO3/c10-6-3-7-9(14-4-13-7)5(1-2-11)8(6)12/h3,12H,1,4H2
InChIKeyUDRNGVGJXDZZDC-UHFFFAOYSA-N
XLogP1.84
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117335285
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
CID 117331402
6-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxol-5-ol
CID 117386890
N-[(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)methyl]hydroxylamine
CID 117313514
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile
CID 117320980

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile (CID 84781934) is 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile is N#CCc1c(O)c(Cl)cc2c1OCO2.
What is the InChIKey of 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile?
The InChIKey is UDRNGVGJXDZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-6-3-7-9(14-4-13-7)5(1-2-11)8(6)12/h3,12H,1,4H2.
What are the key properties of 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile?
2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile has a molecular weight of 211.60 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile is sourced from PubChem (CID 84781934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).