N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H12N2O5 — CID 135642296

IUPACN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O5/c18-11-3-1-9(5-12(11)19)7-16-17-15(20)10-2-4-13-14(6-10)22-8-21-13/h1-7,18-19H,8H2,(H,17,20)/b16-7-
InChIKeyWLIQREROCALVTC-APSNUPSMSA-N
MW300.27 g/mol
LogP1.59
Rot. Bonds3

About N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135642296) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135642296
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N2O5/c18-11-3-1-9(5-12(11)19)7-16-17-15(20)10-2-4-13-14(6-10)22-8-21-13/h1-7,18-19H,8H2,(H,17,20)/b16-7-
InChIKeyWLIQREROCALVTC-APSNUPSMSA-N
XLogP1.59
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135642296) is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WLIQREROCALVTC-APSNUPSMSA-N. The full InChI is InChI=1S/C15H12N2O5/c18-11-3-1-9(5-12(11)19)7-16-17-15(20)10-2-4-13-14(6-10)22-8-21-13/h1-7,18-19H,8H2,(H,17,20)/b16-7-.
What are the key properties of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 300.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135642296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).