N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C17H14Br2N2O5 — CID 4127699

IUPACN-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)c(Br)c(Br)c1O
InChIInChI=1S/C17H14Br2N2O5/c1-2-24-13-6-10(14(18)15(19)16(13)22)7-20-21-17(23)9-3-4-11-12(5-9)26-8-25-11/h3-7,22H,2,8H2,1H3,(H,21,23)
InChIKeyMPGQLAYULUKBOJ-UHFFFAOYSA-N
MW486.12 g/mol
LogP3.81
Rot. Bonds5

About N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 4127699) has the molecular formula C17H14Br2N2O5 and a molecular weight of 486.12 g/mol. Its IUPAC name is N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID4127699
Molecular FormulaC17H14Br2N2O5
Molecular Weight486.12 g/mol
Exact Mass483.93
IUPAC NameN-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)c(Br)c(Br)c1O
InChIInChI=1S/C17H14Br2N2O5/c1-2-24-13-6-10(14(18)15(19)16(13)22)7-20-21-17(23)9-3-4-11-12(5-9)26-8-25-11/h3-7,22H,2,8H2,1H3,(H,21,23)
InChIKeyMPGQLAYULUKBOJ-UHFFFAOYSA-N
XLogP3.81
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.12
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
3-bromo-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135579634
N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3099708
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135420141
N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1124786
[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 39451112
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136758877
N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162400
N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 135644732
2-chloro-N-[(Z)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135926015
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 4127699) is N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCOc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)c(Br)c(Br)c1O.
What is the InChIKey of N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MPGQLAYULUKBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O5/c1-2-24-13-6-10(14(18)15(19)16(13)22)7-20-21-17(23)9-3-4-11-12(5-9)26-8-25-11/h3-7,22H,2,8H2,1H3,(H,21,23).
What are the key properties of N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 486.12 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4127699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).