1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene

C14H15NO — CID 153497143

IUPAC1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
SMILES[C-]#[N+]c1cc(OCC#C)ccc1C(C)(C)C
InChIInChI=1S/C14H15NO/c1-6-9-16-11-7-8-12(14(2,3)4)13(10-11)15-5/h1,7-8,10H,9H2,2-4H3
InChIKeyFPAZNFYJYNTCCD-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.55
Rot. Bonds2

About 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene

1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene (PubChem CID 153497143) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
PubChem CID153497143
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene
SMILES[C-]#[N+]c1cc(OCC#C)ccc1C(C)(C)C
InChIInChI=1S/C14H15NO/c1-6-9-16-11-7-8-12(14(2,3)4)13(10-11)15-5/h1,7-8,10H,9H2,2-4H3
InChIKeyFPAZNFYJYNTCCD-UHFFFAOYSA-N
XLogP3.55
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene?
The IUPAC name of 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene (CID 153497143) is 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene.
What is the SMILES notation for 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene?
The canonical SMILES for 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene is [C-]#[N+]c1cc(OCC#C)ccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene?
The InChIKey is FPAZNFYJYNTCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-6-9-16-11-7-8-12(14(2,3)4)13(10-11)15-5/h1,7-8,10H,9H2,2-4H3.
What are the key properties of 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene?
1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene has a molecular weight of 213.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-isocyano-4-prop-2-ynoxybenzene is sourced from PubChem (CID 153497143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).