N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H12N2O4 — CID 2693777

IUPACN-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1cccc(O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O4/c18-12-3-1-2-10(6-12)8-16-17-15(19)11-4-5-13-14(7-11)21-9-20-13/h1-8,18H,9H2,(H,17,19)
InChIKeyXPZJEZKZZXKCEQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.88
Rot. Bonds3

About N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 2693777) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID2693777
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC NameN-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1cccc(O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O4/c18-12-3-1-2-10(6-12)8-16-17-15(19)11-4-5-13-14(7-11)21-9-20-13/h1-8,18H,9H2,(H,17,19)
InChIKeyXPZJEZKZZXKCEQ-UHFFFAOYSA-N
XLogP1.88
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9214732
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 5436128
[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 2693777) is N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(NN=Cc1cccc(O)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XPZJEZKZZXKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-12-3-1-2-10(6-12)8-16-17-15(19)11-4-5-13-14(7-11)21-9-20-13/h1-8,18H,9H2,(H,17,19).
What are the key properties of N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 284.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2693777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).