N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide

C13H15BrN4O — CID 86613098

IUPACN-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide
SMILESCCCCNC(=O)C(C#N)=NNc1ccccc1Br
InChIInChI=1S/C13H15BrN4O/c1-2-3-8-16-13(19)12(9-15)18-17-11-7-5-4-6-10(11)14/h4-7,17H,2-3,8H2,1H3,(H,16,19)
InChIKeyXYMFSNIAOXHTAM-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.66
Rot. Bonds6

About N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide

N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide (PubChem CID 86613098) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide
PubChem CID86613098
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC NameN-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide
SMILESCCCCNC(=O)C(C#N)=NNc1ccccc1Br
InChIInChI=1S/C13H15BrN4O/c1-2-3-8-16-13(19)12(9-15)18-17-11-7-5-4-6-10(11)14/h4-7,17H,2-3,8H2,1H3,(H,16,19)
InChIKeyXYMFSNIAOXHTAM-UHFFFAOYSA-N
XLogP2.66
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide (CID 86613098) is N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide is CCCCNC(=O)C(C#N)=NNc1ccccc1Br.
What is the InChIKey of N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
The InChIKey is XYMFSNIAOXHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-2-3-8-16-13(19)12(9-15)18-17-11-7-5-4-6-10(11)14/h4-7,17H,2-3,8H2,1H3,(H,16,19).
What are the key properties of N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide has a molecular weight of 323.19 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 86613098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).