N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide

C12H12BrN3O2 — CID 5339201

IUPACN'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C12H12BrN3O2/c1-2-6-14-11(17)12(18)16-15-8-9-4-3-5-10(13)7-9/h2-5,7-8H,1,6H2,(H,14,17)(H,16,18)/b15-8+
InChIKeyZWPJLHAPRINWRF-OVCLIPMQSA-N
MW310.15 g/mol
LogP1.20
Rot. Bonds4

About N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide

N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide (PubChem CID 5339201) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide
PubChem CID5339201
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC NameN'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C/c1cccc(Br)c1
InChIInChI=1S/C12H12BrN3O2/c1-2-6-14-11(17)12(18)16-15-8-9-4-3-5-10(13)7-9/h2-5,7-8H,1,6H2,(H,14,17)(H,16,18)/b15-8+
InChIKeyZWPJLHAPRINWRF-OVCLIPMQSA-N
XLogP1.20
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.20
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
N'-[(3-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 2244283
N'-[(Z)-(3-nitrophenyl)methylideneamino]-N-prop-2-enyloxamide
CID 40531263
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8900453
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126178288
N'-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931683
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
N'-[(E)-(4-tert-butylphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 21212825
N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126162735

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide (CID 5339201) is N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C/c1cccc(Br)c1.
What is the InChIKey of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is ZWPJLHAPRINWRF-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-6-14-11(17)12(18)16-15-8-9-4-3-5-10(13)7-9/h2-5,7-8H,1,6H2,(H,14,17)(H,16,18)/b15-8+.
What are the key properties of N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide?
N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 310.15 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 5339201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).