N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide

C13H16BrN3O2 — CID 5339207

IUPACN-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-3-17(4-2)13(19)12(18)16-15-9-10-6-5-7-11(14)8-10/h5-9H,3-4H2,1-2H3,(H,16,18)/b15-9+
InChIKeySNGMNPDYWNTRFP-OQLLNIDSSA-N
MW326.19 g/mol
LogP1.77
Rot. Bonds4

About N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide

N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide (PubChem CID 5339207) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide
PubChem CID5339207
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-3-17(4-2)13(19)12(18)16-15-9-10-6-5-7-11(14)8-10/h5-9H,3-4H2,1-2H3,(H,16,18)/b15-9+
InChIKeySNGMNPDYWNTRFP-OQLLNIDSSA-N
XLogP1.77
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide?
The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide (CID 5339207) is N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide.
What is the SMILES notation for N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide?
The canonical SMILES for N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide is CCN(CC)C(=O)C(=O)N/N=C/c1cccc(Br)c1.
What is the InChIKey of N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide?
The InChIKey is SNGMNPDYWNTRFP-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-17(4-2)13(19)12(18)16-15-9-10-6-5-7-11(14)8-10/h5-9H,3-4H2,1-2H3,(H,16,18)/b15-9+.
What are the key properties of N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide?
N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide has a molecular weight of 326.19 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromophenyl)methylideneamino]-N',N'-diethyloxamide is sourced from PubChem (CID 5339207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).