isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene

C16H24N2O2 — CID 88633561

IUPACisocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene
SMILESCc1c(C)c(C)c(C(C)C)c(C)c1C.N=C=O.N=C=O
InChIInChI=1S/C14H22.2CHNO/c1-8(2)14-12(6)10(4)9(3)11(5)13(14)7;2*2-1-3/h8H,1-7H3;2*2H
InChIKeyHNDOYVZSKNYWSX-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.15
Rot. Bonds1

About isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene

isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene (PubChem CID 88633561) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene.

Molecular Properties

Compound Nameisocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene
PubChem CID88633561
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameisocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene
SMILESCc1c(C)c(C)c(C(C)C)c(C)c1C.N=C=O.N=C=O
InChIInChI=1S/C14H22.2CHNO/c1-8(2)14-12(6)10(4)9(3)11(5)13(14)7;2*2-1-3/h8H,1-7H3;2*2H
InChIKeyHNDOYVZSKNYWSX-UHFFFAOYSA-N
XLogP4.15
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene?
The IUPAC name of isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene (CID 88633561) is isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene.
What is the SMILES notation for isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene?
The canonical SMILES for isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene is Cc1c(C)c(C)c(C(C)C)c(C)c1C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene?
The InChIKey is HNDOYVZSKNYWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.2CHNO/c1-8(2)14-12(6)10(4)9(3)11(5)13(14)7;2*2-1-3/h8H,1-7H3;2*2H.
What are the key properties of isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene?
isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene has a molecular weight of 276.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene is sourced from PubChem (CID 88633561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).