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

C16H14N2O4S — CID 19594033

IUPAC[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCOc1ccccc1C(C#N)=C1C=CC(=NOS(C)(=O)=O)C=C1
InChIInChI=1S/C16H14N2O4S/c1-21-16-6-4-3-5-14(16)15(11-17)12-7-9-13(10-8-12)18-22-23(2,19)20/h3-10H,1-2H3/b15-12-,18-13+
InChIKeyDWXYHOONZRDLIC-SXDCBDFHSA-N
MW330.37 g/mol
LogP2.43
Rot. Bonds4

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

[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (PubChem CID 19594033) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
PubChem CID19594033
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
SMILESCOc1ccccc1C(C#N)=C1C=CC(=NOS(C)(=O)=O)C=C1
InChIInChI=1S/C16H14N2O4S/c1-21-16-6-4-3-5-14(16)15(11-17)12-7-9-13(10-8-12)18-22-23(2,19)20/h3-10H,1-2H3/b15-12-,18-13+
InChIKeyDWXYHOONZRDLIC-SXDCBDFHSA-N
XLogP2.43
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The IUPAC name of [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate (CID 19594033) is [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate.
What is the SMILES notation for [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The canonical SMILES for [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is COc1ccccc1C(C#N)=C1C=CC(=NOS(C)(=O)=O)C=C1.
What is the InChIKey of [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
The InChIKey is DWXYHOONZRDLIC-SXDCBDFHSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-21-16-6-4-3-5-14(16)15(11-17)12-7-9-13(10-8-12)18-22-23(2,19)20/h3-10H,1-2H3/b15-12-,18-13+.
What are the key properties of [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate?
[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate has a molecular weight of 330.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate is sourced from PubChem (CID 19594033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).