cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene

C17H19NO — CID 172702262

IUPACcyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene
SMILESCc1cc(-c2ccccc2)c(C)c(C)c1C.N#CO
InChIInChI=1S/C16H18.CHNO/c1-11-10-16(14(4)13(3)12(11)2)15-8-6-5-7-9-15;2-1-3/h5-10H,1-4H3;3H
InChIKeyDCSCTICWCJBLBK-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.43
Rot. Bonds1

About cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene

cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene (PubChem CID 172702262) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene.

Molecular Properties

Compound Namecyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene
PubChem CID172702262
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Namecyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene
SMILESCc1cc(-c2ccccc2)c(C)c(C)c1C.N#CO
InChIInChI=1S/C16H18.CHNO/c1-11-10-16(14(4)13(3)12(11)2)15-8-6-5-7-9-15;2-1-3/h5-10H,1-4H3;3H
InChIKeyDCSCTICWCJBLBK-UHFFFAOYSA-N
XLogP4.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene?
The IUPAC name of cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene (CID 172702262) is cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene.
What is the SMILES notation for cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene?
The canonical SMILES for cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene is Cc1cc(-c2ccccc2)c(C)c(C)c1C.N#CO.
What is the InChIKey of cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene?
The InChIKey is DCSCTICWCJBLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.CHNO/c1-11-10-16(14(4)13(3)12(11)2)15-8-6-5-7-9-15;2-1-3/h5-10H,1-4H3;3H.
What are the key properties of cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene?
cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene has a molecular weight of 253.34 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene is sourced from PubChem (CID 172702262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).