N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H13ClN2O5 — CID 6883059

IUPACN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13ClN2O5/c18-12-7-16-15(24-9-25-16)6-11(12)8-19-20-17(21)10-1-2-13-14(5-10)23-4-3-22-13/h1-2,5-8H,3-4,9H2,(H,20,21)/b19-8+
InChIKeyPHMLBQFRUYRQSN-UFWORHAWSA-N
MW360.75 g/mol
LogP2.60
Rot. Bonds3

About N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 6883059) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID6883059
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13ClN2O5/c18-12-7-16-15(24-9-25-16)6-11(12)8-19-20-17(21)10-1-2-13-14(5-10)23-4-3-22-13/h1-2,5-8H,3-4,9H2,(H,20,21)/b19-8+
InChIKeyPHMLBQFRUYRQSN-UFWORHAWSA-N
XLogP2.60
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 6883059) is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is PHMLBQFRUYRQSN-UFWORHAWSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c18-12-7-16-15(24-9-25-16)6-11(12)8-19-20-17(21)10-1-2-13-14(5-10)23-4-3-22-13/h1-2,5-8H,3-4,9H2,(H,20,21)/b19-8+.
What are the key properties of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 360.75 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 6883059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).