[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate

C15H10Cl2N2O3S — CID 54454802

IUPAC[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=C(Cl)C(=C(C#N)c2ccccc2)C=C1Cl
InChIInChI=1S/C15H10Cl2N2O3S/c1-23(20,21)22-19-15-8-13(16)11(7-14(15)17)12(9-18)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyWXKXSVZTDJDLSK-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.55
Rot. Bonds3

About [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate

[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (PubChem CID 54454802) has the molecular formula C15H10Cl2N2O3S and a molecular weight of 369.23 g/mol. Its IUPAC name is [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
PubChem CID54454802
Molecular FormulaC15H10Cl2N2O3S
Molecular Weight369.23 g/mol
Exact Mass367.98
IUPAC Name[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCS(=O)(=O)ON=C1C=C(Cl)C(=C(C#N)c2ccccc2)C=C1Cl
InChIInChI=1S/C15H10Cl2N2O3S/c1-23(20,21)22-19-15-8-13(16)11(7-14(15)17)12(9-18)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyWXKXSVZTDJDLSK-UHFFFAOYSA-N
XLogP3.55
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.55
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'}

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Frequently Asked Questions

What is the IUPAC name of [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The IUPAC name of [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (CID 54454802) is [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The canonical SMILES for [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is CS(=O)(=O)ON=C1C=C(Cl)C(=C(C#N)c2ccccc2)C=C1Cl.
What is the InChIKey of [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The InChIKey is WXKXSVZTDJDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O3S/c1-23(20,21)22-19-15-8-13(16)11(7-14(15)17)12(9-18)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate has a molecular weight of 369.23 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is sourced from PubChem (CID 54454802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).