N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide

C13H16BrN3O2 — CID 2244326

IUPACN'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide
SMILESCC(C)(C)NC(=O)C(=O)NN=Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-13(2,3)16-11(18)12(19)17-15-8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,16,18)(H,17,19)
InChIKeySWMHACZDMOFBSA-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.81
Rot. Bonds2

About N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide

N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide (PubChem CID 2244326) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide
PubChem CID2244326
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide
SMILESCC(C)(C)NC(=O)C(=O)NN=Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-13(2,3)16-11(18)12(19)17-15-8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,16,18)(H,17,19)
InChIKeySWMHACZDMOFBSA-UHFFFAOYSA-N
XLogP1.81
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
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'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide?
The IUPAC name of N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide (CID 2244326) is N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide.
What is the SMILES notation for N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide?
The canonical SMILES for N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide is CC(C)(C)NC(=O)C(=O)NN=Cc1cccc(Br)c1.
What is the InChIKey of N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide?
The InChIKey is SWMHACZDMOFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-13(2,3)16-11(18)12(19)17-15-8-9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,16,18)(H,17,19).
What are the key properties of N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide?
N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide has a molecular weight of 326.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methylideneamino]-N-tert-butyloxamide is sourced from PubChem (CID 2244326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).