[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate

C15H11ClN2O3S — CID 19594070

IUPAC[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=CC(=C(C#N)c2ccc(Cl)cc2)C=C1
InChIInChI=1S/C15H11ClN2O3S/c1-22(19,20)21-18-14-8-4-12(5-9-14)15(10-17)11-2-6-13(16)7-3-11/h2-9H,1H3/b15-12-,18-14+
InChIKeyCFNFJPFZUVLGQX-LYEOACPVSA-N
MW334.78 g/mol
LogP3.08
Rot. Bonds3

About [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate

[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (PubChem CID 19594070) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
PubChem CID19594070
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=CC(=C(C#N)c2ccc(Cl)cc2)C=C1
InChIInChI=1S/C15H11ClN2O3S/c1-22(19,20)21-18-14-8-4-12(5-9-14)15(10-17)11-2-6-13(16)7-3-11/h2-9H,1H3/b15-12-,18-14+
InChIKeyCFNFJPFZUVLGQX-LYEOACPVSA-N
XLogP3.08
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594033
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 54415519
[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 173271404
(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 5361979
[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate
CID 6281337
(1E)-4-chloro-N-[(E)-[(4-chlorophenyl)-cyanomethylidene]amino]benzenecarboximidoyl cyanide
CID 6512564
[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 170234009
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The IUPAC name of [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (CID 19594070) is [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The canonical SMILES for [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is CS(=O)(=O)ON=C1C=CC(=C(C#N)c2ccc(Cl)cc2)C=C1.
What is the InChIKey of [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The InChIKey is CFNFJPFZUVLGQX-LYEOACPVSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-22(19,20)21-18-14-8-4-12(5-9-14)15(10-17)11-2-6-13(16)7-3-11/h2-9H,1H3/b15-12-,18-14+.
What are the key properties of [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate has a molecular weight of 334.78 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is sourced from PubChem (CID 19594070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).