(1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide

C13H14BrN5O — CID 6401041

IUPAC(1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccc(Br)cc1)\N1CCOCC1
InChIInChI=1S/C13H14BrN5O/c14-10-1-3-11(4-2-10)17-18-12(9-15)13(16)19-5-7-20-8-6-19/h1-4,16-17H,5-8H2/b16-13-,18-12+
InChIKeyRZHVRHKZJWVBON-LVQLHOOYSA-N
MW336.19 g/mol
LogP2.05
Rot. Bonds3

About (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide

(1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide (PubChem CID 6401041) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide
PubChem CID6401041
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name(1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccc(Br)cc1)\N1CCOCC1
InChIInChI=1S/C13H14BrN5O/c14-10-1-3-11(4-2-10)17-18-12(9-15)13(16)19-5-7-20-8-6-19/h1-4,16-17H,5-8H2/b16-13-,18-12+
InChIKeyRZHVRHKZJWVBON-LVQLHOOYSA-N
XLogP2.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
The IUPAC name of (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide (CID 6401041) is (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide is [H]/N=C(C(/C#N)=N/Nc1ccc(Br)cc1)\N1CCOCC1.
What is the InChIKey of (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
The InChIKey is RZHVRHKZJWVBON-LVQLHOOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c14-10-1-3-11(4-2-10)17-18-12(9-15)13(16)19-5-7-20-8-6-19/h1-4,16-17H,5-8H2/b16-13-,18-12+.
What are the key properties of (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide?
(1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide has a molecular weight of 336.19 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(4-bromoanilino)-2-imino-2-morpholin-4-ylethanimidoyl cyanide is sourced from PubChem (CID 6401041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).