N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H11BrN2O4 — CID 3943959

IUPACN-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc(O)c(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrN2O4/c16-11-5-9(1-3-12(11)19)7-17-18-15(20)10-2-4-13-14(6-10)22-8-21-13/h1-7,19H,8H2,(H,18,20)
InChIKeyRFXQUQIKTUQVIN-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.65
Rot. Bonds3

About N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 3943959) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID3943959
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC NameN-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc(O)c(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrN2O4/c16-11-5-9(1-3-12(11)19)7-17-18-15(20)10-2-4-13-14(6-10)22-8-21-13/h1-7,19H,8H2,(H,18,20)
InChIKeyRFXQUQIKTUQVIN-UHFFFAOYSA-N
XLogP2.65
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136773628
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromo-2-hydroxybenzamide
CID 6062036
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 3943959) is N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(NN=Cc1ccc(O)c(Br)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RFXQUQIKTUQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c16-11-5-9(1-3-12(11)19)7-17-18-15(20)10-2-4-13-14(6-10)22-8-21-13/h1-7,19H,8H2,(H,18,20).
What are the key properties of N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 363.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3943959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).