N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C12H14N2O3 — CID 3959753

IUPACN-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)=NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C12H14N2O3/c1-8(2)13-14-12(15)11-7-16-9-5-3-4-6-10(9)17-11/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyJCMZCWDKUZNROU-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.34
Rot. Bonds2

About N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3959753) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3959753
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)=NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C12H14N2O3/c1-8(2)13-14-12(15)11-7-16-9-5-3-4-6-10(9)17-11/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyJCMZCWDKUZNROU-UHFFFAOYSA-N
XLogP1.34
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3959753) is N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)=NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JCMZCWDKUZNROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(2)13-14-12(15)11-7-16-9-5-3-4-6-10(9)17-11/h3-6,11H,7H2,1-2H3,(H,14,15).
What are the key properties of N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 234.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propan-2-ylideneamino)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3959753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).