(1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide

C12H13BrN4O — CID 14012265

IUPAC(1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
SMILESCCCNC(=O)/C(C#N)=N/Nc1ccccc1Br
InChIInChI=1S/C12H13BrN4O/c1-2-7-15-12(18)11(8-14)17-16-10-6-4-3-5-9(10)13/h3-6,16H,2,7H2,1H3,(H,15,18)/b17-11+
InChIKeyJLBPWNFUYUYTEH-GZTJUZNOSA-N
MW309.17 g/mol
LogP2.27
Rot. Bonds5

About (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide

(1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide (PubChem CID 14012265) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
PubChem CID14012265
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name(1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
SMILESCCCNC(=O)/C(C#N)=N/Nc1ccccc1Br
InChIInChI=1S/C12H13BrN4O/c1-2-7-15-12(18)11(8-14)17-16-10-6-4-3-5-9(10)13/h3-6,16H,2,7H2,1H3,(H,15,18)/b17-11+
InChIKeyJLBPWNFUYUYTEH-GZTJUZNOSA-N
XLogP2.27
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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 (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
The IUPAC name of (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide (CID 14012265) is (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide is CCCNC(=O)/C(C#N)=N/Nc1ccccc1Br.
What is the InChIKey of (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
The InChIKey is JLBPWNFUYUYTEH-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-2-7-15-12(18)11(8-14)17-16-10-6-4-3-5-9(10)13/h3-6,16H,2,7H2,1H3,(H,15,18)/b17-11+.
What are the key properties of (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide?
(1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide has a molecular weight of 309.17 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(2-bromoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide is sourced from PubChem (CID 14012265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).