7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C10H9N3O3 — CID 121216139

IUPAC7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESN#Cc1cc2c(cc1C(=O)NN)OCCO2
InChIInChI=1S/C10H9N3O3/c11-5-6-3-8-9(16-2-1-15-8)4-7(6)10(14)13-12/h3-4H,1-2,12H2,(H,13,14)
InChIKeyQLKGGOOVPRTECF-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.07
Rot. Bonds1

About 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 121216139) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound Name7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID121216139
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESN#Cc1cc2c(cc1C(=O)NN)OCCO2
InChIInChI=1S/C10H9N3O3/c11-5-6-3-8-9(16-2-1-15-8)4-7(6)10(14)13-12/h3-4H,1-2,12H2,(H,13,14)
InChIKeyQLKGGOOVPRTECF-UHFFFAOYSA-N
XLogP-0.07
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide
CID 139195802
5-methyl-3,4-dihydro-2H-chromene-6-carbohydrazide
CID 139790845
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966218
5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
3-cyano-4-fluorobenzohydrazide
CID 59234832
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117322689

Frequently Asked Questions

What is the IUPAC name of 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 121216139) is 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is N#Cc1cc2c(cc1C(=O)NN)OCCO2.
What is the InChIKey of 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is QLKGGOOVPRTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-5-6-3-8-9(16-2-1-15-8)4-7(6)10(14)13-12/h3-4H,1-2,12H2,(H,13,14).
What are the key properties of 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 219.20 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 121216139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).