N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide

C15H11BrN2O3 — CID 3358206

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C15H11BrN2O3/c16-12-4-2-1-3-11(12)15(19)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H,18,19)
InChIKeyISOJBXDVHOLMCT-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.94
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide (PubChem CID 3358206) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
PubChem CID3358206
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
SMILESO=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C15H11BrN2O3/c16-12-4-2-1-3-11(12)15(19)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H,18,19)
InChIKeyISOJBXDVHOLMCT-UHFFFAOYSA-N
XLogP2.94
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromo-2-hydroxybenzamide
CID 6062036
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 6279141
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 6245447
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
CID 842303
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060
2-bromo-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 7832175
4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-N-hydroxy-2-methylbenzamide
CID 168908017
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide (CID 3358206) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide is O=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide?
The InChIKey is ISOJBXDVHOLMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-12-4-2-1-3-11(12)15(19)18-17-8-10-5-6-13-14(7-10)21-9-20-13/h1-8H,9H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide has a molecular weight of 347.17 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide is sourced from PubChem (CID 3358206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).