N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H16N2O5 — CID 136661346

IUPACN-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(O)cc(O)c1/C=N\NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O5/c1-10-6-12(20)8-14(21)13(10)9-18-19-17(22)11-2-3-15-16(7-11)24-5-4-23-15/h2-3,6-9,20-21H,4-5H2,1H3,(H,19,22)/b18-9-
InChIKeyJWBCBKFNPGFDRN-NVMNQCDNSA-N
MW328.32 g/mol
LogP1.94
Rot. Bonds3

About N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 136661346) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID136661346
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC NameN-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(O)cc(O)c1/C=N\NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O5/c1-10-6-12(20)8-14(21)13(10)9-18-19-17(22)11-2-3-15-16(7-11)24-5-4-23-15/h2-3,6-9,20-21H,4-5H2,1H3,(H,19,22)/b18-9-
InChIKeyJWBCBKFNPGFDRN-NVMNQCDNSA-N
XLogP1.94
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883293
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135852265
N-(naphthalen-1-ylmethylideneamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5056514
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 136661346) is N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(O)cc(O)c1/C=N\NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JWBCBKFNPGFDRN-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-10-6-12(20)8-14(21)13(10)9-18-19-17(22)11-2-3-15-16(7-11)24-5-4-23-15/h2-3,6-9,20-21H,4-5H2,1H3,(H,19,22)/b18-9-.
What are the key properties of N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 136661346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).