2,3-dihydro-1,4-benzodioxine-3-carbonitrile

C9H7NO2 — CID 2735839

IUPAC2,3-dihydro-1,4-benzodioxine-3-carbonitrile
SMILESN#CC1COc2ccccc2O1
InChIInChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2
InChIKeyDNLJHDDOVWQQEW-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.35
Rot. Bonds

About 2,3-dihydro-1,4-benzodioxine-3-carbonitrile

2,3-dihydro-1,4-benzodioxine-3-carbonitrile (PubChem CID 2735839) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-3-carbonitrile.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-3-carbonitrile
PubChem CID2735839
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2,3-dihydro-1,4-benzodioxine-3-carbonitrile
SMILESN#CC1COc2ccccc2O1
InChIInChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2
InChIKeyDNLJHDDOVWQQEW-UHFFFAOYSA-N
XLogP1.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzofuran-2-carbonitrile;hydroiodide
CID 175751936
4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 12826553
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
CID 7335860
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
1-(2,3-dihydro-1,4-benzodioxin-3-yl)piperidine
CID 54425684
N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 54904447
2-(2,3-dihydro-1,4-benzodioxin-3-yl)propan-2-ol
CID 84665334

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-3-carbonitrile (CID 2735839) is 2,3-dihydro-1,4-benzodioxine-3-carbonitrile.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-3-carbonitrile is N#CC1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
The InChIKey is DNLJHDDOVWQQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxine-3-carbonitrile?
2,3-dihydro-1,4-benzodioxine-3-carbonitrile has a molecular weight of 161.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-3-carbonitrile is sourced from PubChem (CID 2735839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).