[(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene

C12H13NO — CID 15327459

IUPAC[(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene
SMILES[C-]#[N+]/C=C(\C)COCc1ccccc1
InChIInChI=1S/C12H13NO/c1-11(8-13-2)9-14-10-12-6-4-3-5-7-12/h3-8H,9-10H2,1H3/b11-8+
InChIKeyGYNQQNRNXIALNZ-DHZHZOJOSA-N
MW187.24 g/mol
LogP3.03
Rot. Bonds4

About [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene

[(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene (PubChem CID 15327459) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene
PubChem CID15327459
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name[(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene
SMILES[C-]#[N+]/C=C(\C)COCc1ccccc1
InChIInChI=1S/C12H13NO/c1-11(8-13-2)9-14-10-12-6-4-3-5-7-12/h3-8H,9-10H2,1H3/b11-8+
InChIKeyGYNQQNRNXIALNZ-DHZHZOJOSA-N
XLogP3.03
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene?
The IUPAC name of [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene (CID 15327459) is [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene.
What is the SMILES notation for [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene?
The canonical SMILES for [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene is [C-]#[N+]/C=C(\C)COCc1ccccc1.
What is the InChIKey of [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene?
The InChIKey is GYNQQNRNXIALNZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13NO/c1-11(8-13-2)9-14-10-12-6-4-3-5-7-12/h3-8H,9-10H2,1H3/b11-8+.
What are the key properties of [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene?
[(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene has a molecular weight of 187.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene is sourced from PubChem (CID 15327459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).