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

C14H15BrN2O5 — CID 1368235

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2cc3c(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)
InChIKeyNIHFQTVRIDSPDZ-UHFFFAOYSA-N
MW371.19 g/mol
LogP1.78
Rot. Bonds4

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 1368235) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID1368235
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2cc3c(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)
InChIKeyNIHFQTVRIDSPDZ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 1368235) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CC1(CC(=O)NN=Cc2cc3c(cc2Br)OCO3)OCCO1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is NIHFQTVRIDSPDZ-UHFFFAOYSA-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).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(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-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 1368235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).