(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide

C9H6ClIN4O — CID 87996914

IUPAC(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(I)cc1Cl)C(N)=O
InChIInChI=1S/C9H6ClIN4O/c10-6-3-5(11)1-2-7(6)14-15-8(4-12)9(13)16/h1-3,14H,(H2,13,16)/b15-8+
InChIKeyZBGRGRCAFDFOGI-OVCLIPMQSA-N
MW348.53 g/mol
LogP1.72
Rot. Bonds3

About (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide

(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide (PubChem CID 87996914) has the molecular formula C9H6ClIN4O and a molecular weight of 348.53 g/mol. Its IUPAC name is (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
PubChem CID87996914
Molecular FormulaC9H6ClIN4O
Molecular Weight348.53 g/mol
Exact Mass347.93
IUPAC Name(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(I)cc1Cl)C(N)=O
InChIInChI=1S/C9H6ClIN4O/c10-6-3-5(11)1-2-7(6)14-15-8(4-12)9(13)16/h1-3,14H,(H2,13,16)/b15-8+
InChIKeyZBGRGRCAFDFOGI-OVCLIPMQSA-N
XLogP1.72
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 51.72
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 86045353
2-[(2-chloro-4-iodophenyl)hydrazinylidene]propanedinitrile
CID 169337512
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
(1Z)-2-amino-N-(2-bromoanilino)-2-oxoethanimidoyl cyanide
CID 122231732
(1E)-2-amino-N-(3-chloro-2-propylanilino)-2-oxoethanimidoyl cyanide
CID 14012285
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
(1Z)-2-amino-N-(2-fluoro-4-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172931612
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide
CID 5420104
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
CID 139142208

Frequently Asked Questions

What is the IUPAC name of (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide (CID 87996914) is (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide is N#C/C(=N\Nc1ccc(I)cc1Cl)C(N)=O.
What is the InChIKey of (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is ZBGRGRCAFDFOGI-OVCLIPMQSA-N. The full InChI is InChI=1S/C9H6ClIN4O/c10-6-3-5(11)1-2-7(6)14-15-8(4-12)9(13)16/h1-3,14H,(H2,13,16)/b15-8+.
What are the key properties of (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 348.53 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 87996914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).