N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H15BrN2O5 — CID 143326671

IUPACN-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C/c1cc(OCO)ccc1Br)C1COc2ccccc2O1
InChIInChI=1S/C17H15BrN2O5/c18-13-6-5-12(24-10-21)7-11(13)8-19-20-17(22)16-9-23-14-3-1-2-4-15(14)25-16/h1-8,16,21H,9-10H2,(H,20,22)/b19-8+
InChIKeyDTQAJFVQOWZQMX-UFWORHAWSA-N
MW407.22 g/mol
LogP2.07
Rot. Bonds5

About N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 143326671) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID143326671
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC NameN-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C/c1cc(OCO)ccc1Br)C1COc2ccccc2O1
InChIInChI=1S/C17H15BrN2O5/c18-13-6-5-12(24-10-21)7-11(13)8-19-20-17(22)16-9-23-14-3-1-2-4-15(14)25-16/h1-8,16,21H,9-10H2,(H,20,22)/b19-8+
InChIKeyDTQAJFVQOWZQMX-UFWORHAWSA-N
XLogP2.07
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1040202
(3R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1274759
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135683873
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5439569
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237319
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 143326671) is N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C/c1cc(OCO)ccc1Br)C1COc2ccccc2O1.
What is the InChIKey of N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DTQAJFVQOWZQMX-UFWORHAWSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c18-13-6-5-12(24-10-21)7-11(13)8-19-20-17(22)16-9-23-14-3-1-2-4-15(14)25-16/h1-8,16,21H,9-10H2,(H,20,22)/b19-8+.
What are the key properties of N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 407.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-5-(hydroxymethoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 143326671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).