[[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate

C15H14N2O3S — CID 87855090

IUPAC[[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2CC=CC=C2CC#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-12-6-8-14(9-7-12)21(18,19)20-17-15-5-3-2-4-13(15)10-11-16/h2-4,6-9H,5,10H2,1H3
InChIKeyRUOXFWXTSYBQJJ-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.86
Rot. Bonds4

About [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate

[[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 87855090) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID87855090
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name[[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2CC=CC=C2CC#N)cc1
InChIInChI=1S/C15H14N2O3S/c1-12-6-8-14(9-7-12)21(18,19)20-17-15-5-3-2-4-13(15)10-11-16/h2-4,6-9H,5,10H2,1H3
InChIKeyRUOXFWXTSYBQJJ-UHFFFAOYSA-N
XLogP2.86
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate (CID 87855090) is [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C2CC=CC=C2CC#N)cc1.
What is the InChIKey of [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is RUOXFWXTSYBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-12-6-8-14(9-7-12)21(18,19)20-17-15-5-3-2-4-13(15)10-11-16/h2-4,6-9H,5,10H2,1H3.
What are the key properties of [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
[[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 302.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(cyanomethyl)cyclohexa-2,4-dien-1-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 87855090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).