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

C11H11BrN4O — CID 86613096

IUPACN-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide
SMILESCCNC(=O)C(C#N)=NNc1ccccc1Br
InChIInChI=1S/C11H11BrN4O/c1-2-14-11(17)10(7-13)16-15-9-6-4-3-5-8(9)12/h3-6,15H,2H2,1H3,(H,14,17)
InChIKeyJDYWUQQDRJFBCI-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.88
Rot. Bonds4

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

N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide (PubChem CID 86613096) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide
PubChem CID86613096
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC NameN-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide
SMILESCCNC(=O)C(C#N)=NNc1ccccc1Br
InChIInChI=1S/C11H11BrN4O/c1-2-14-11(17)10(7-13)16-15-9-6-4-3-5-8(9)12/h3-6,15H,2H2,1H3,(H,14,17)
InChIKeyJDYWUQQDRJFBCI-UHFFFAOYSA-N
XLogP1.88
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.88
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 N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide (CID 86613096) is N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide is CCNC(=O)C(C#N)=NNc1ccccc1Br.
What is the InChIKey of N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide?
The InChIKey is JDYWUQQDRJFBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-2-14-11(17)10(7-13)16-15-9-6-4-3-5-8(9)12/h3-6,15H,2H2,1H3,(H,14,17).
What are the key properties of N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide?
N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide has a molecular weight of 295.14 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoanilino)-2-(ethylamino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 86613096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).