N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C12H12N2O3 — CID 82475079

IUPACN-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)NCC#N)OCCO2
InChIInChI=1S/C12H12N2O3/c1-8-6-10-11(17-5-4-16-10)7-9(8)12(15)14-3-2-13/h6-7H,3-5H2,1H3,(H,14,15)
InChIKeyOHYRCAGAZBDCDJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.02
Rot. Bonds2

About N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 82475079) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID82475079
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)NCC#N)OCCO2
InChIInChI=1S/C12H12N2O3/c1-8-6-10-11(17-5-4-16-10)7-9(8)12(15)14-3-2-13/h6-7H,3-5H2,1H3,(H,14,15)
InChIKeyOHYRCAGAZBDCDJ-UHFFFAOYSA-N
XLogP1.02
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763643
N-(2-methoxyethyl)-8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 50812310
N-cyclopentyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763647
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
N-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134707818
7-cyano-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 121216139
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005
1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172520
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 82475079) is N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc2c(cc1C(=O)NCC#N)OCCO2.
What is the InChIKey of N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OHYRCAGAZBDCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-6-10-11(17-5-4-16-10)7-9(8)12(15)14-3-2-13/h6-7H,3-5H2,1H3,(H,14,15).
What are the key properties of N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 232.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 82475079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).