N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C14H15BrN2O5 — CID 5334425

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)OCCO1
InChIInChI=1S/C14H15BrN2O5/c1-14(21-2-3-22-14)6-13(18)17-16-7-9-4-11-12(5-10(9)15)20-8-19-11/h4-5,7H,2-3,6,8H2,1H3,(H,17,18)/b16-7+
InChIKeyNIHFQTVRIDSPDZ-FRKPEAEDSA-N
MW371.19 g/mol
LogP1.78
Rot. Bonds4

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 5334425) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID5334425
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)OCCO1
InChIInChI=1S/C14H15BrN2O5/c1-14(21-2-3-22-14)6-13(18)17-16-7-9-4-11-12(5-10(9)15)20-8-19-11/h4-5,7H,2-3,6,8H2,1H3,(H,17,18)/b16-7+
InChIKeyNIHFQTVRIDSPDZ-FRKPEAEDSA-N
XLogP1.78
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(6-Bromo-2H-1,3-benzodioxol-5-YL)methylidene]methoxycarbohydrazide
CID 5808949
N'-(1,3-benzodioxol-5-ylmethylene)-2,2-dibromo-1-methylcyclopropanecarbohydrazide
CID 5348380
N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
CID 9585441
Benzylidenehydrazine derivative, 10
CID 42618296
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylpropanamide
CID 5785608
2,2-dibromo-N'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]-1-methylcyclopropanecarbohydrazide
CID 9644115
2-{2-[(6-bromo-1,3-benzodioxol-5-yl)methylene]hydrazino}-N-(3-methoxypropyl)-2-oxoacetamide
CID 6872478
2-Benzylsulfanyl-propionic acid (6-bromo-benzo[1,3]dioxol-5-ylmethylene)-hydrazide
CID 9592895
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
CID 135472796
N'-[(Z)-(6-Bromo-2H-1,3-benzodioxol-5-YL)methylidene](tert-butoxy)carbohydrazide
CID 5399894
methyl 8-[(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoate
CID 23807491
2-[N'-(6-Bromo-benzo[1,3]dioxol-5-ylmethylene)-hydrazino]-N-isopropyl-2-oxo-acetamide
CID 9596634

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 5334425) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CC1(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)OCCO1.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is NIHFQTVRIDSPDZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H15BrN2O5/c1-14(21-2-3-22-14)6-13(18)17-16-7-9-4-11-12(5-10(9)15)20-8-19-11/h4-5,7H,2-3,6,8H2,1H3,(H,17,18)/b16-7+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 371.19 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 5334425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).