N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide

C8H6Cl2N4 — CID 176531046

IUPACN-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide
SMILES[H]/N=C/NC1C=C(Cl)/C(=N/C#N)C=C1Cl
InChIInChI=1S/C8H6Cl2N4/c9-5-1-7(13-3-11)6(10)2-8(5)14-4-12/h1-3,7H,(H2,11,13)/b14-8+
InChIKeyGLBYYOFDAOYOFY-RIYZIHGNSA-N
MW229.07 g/mol
LogP1.73
Rot. Bonds2

About N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide

N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide (PubChem CID 176531046) has the molecular formula C8H6Cl2N4 and a molecular weight of 229.07 g/mol. Its IUPAC name is N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide.

Molecular Properties

Compound NameN-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide
PubChem CID176531046
Molecular FormulaC8H6Cl2N4
Molecular Weight229.07 g/mol
Exact Mass228.00
IUPAC NameN-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide
SMILES[H]/N=C/NC1C=C(Cl)/C(=N/C#N)C=C1Cl
InChIInChI=1S/C8H6Cl2N4/c9-5-1-7(13-3-11)6(10)2-8(5)14-4-12/h1-3,7H,(H2,11,13)/b14-8+
InChIKeyGLBYYOFDAOYOFY-RIYZIHGNSA-N
XLogP1.73
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1,2-dicyano-2-methanimidamidoethenyl]methanimidamide
CID 176528061
[4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10012718
N-methanimidoyl-N'-methylcarbamimidoyl chloride
CID 176535769
2-[2,5-dichloro-4-(dicyanomethyl)cyclohexa-2,5-dien-1-yl]propanedinitrile
CID 100969782
3-chloro-4-methanimidoylbenzonitrile
CID 144680291
[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
CID 118121487
3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile
CID 90965140
(1Z)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799
N-(6-tritio-2-pyridinyl)methanimidamide
CID 176534287
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
2-amino-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-methanimidoyliminoacetamide
CID 155218757
(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide?
The IUPAC name of N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide (CID 176531046) is N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide.
What is the SMILES notation for N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide?
The canonical SMILES for N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide is [H]/N=C/NC1C=C(Cl)/C(=N/C#N)C=C1Cl.
What is the InChIKey of N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide?
The InChIKey is GLBYYOFDAOYOFY-RIYZIHGNSA-N. The full InChI is InChI=1S/C8H6Cl2N4/c9-5-1-7(13-3-11)6(10)2-8(5)14-4-12/h1-3,7H,(H2,11,13)/b14-8+.
What are the key properties of N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide?
N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide has a molecular weight of 229.07 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloro-4-cyanoiminocyclohexa-2,5-dien-1-yl)methanimidamide is sourced from PubChem (CID 176531046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).