[(E)-3-isocyanoprop-2-enoxy]methylbenzene

C11H11NO — CID 10986760

IUPAC[(E)-3-isocyanoprop-2-enoxy]methylbenzene
SMILES[C-]#[N+]/C=C/COCc1ccccc1
InChIInChI=1S/C11H11NO/c1-12-8-5-9-13-10-11-6-3-2-4-7-11/h2-8H,9-10H2/b8-5+
InChIKeyBPCBHUZGUUBBGZ-VMPITWQZSA-N
MW173.21 g/mol
LogP2.64
Rot. Bonds4

About [(E)-3-isocyanoprop-2-enoxy]methylbenzene

[(E)-3-isocyanoprop-2-enoxy]methylbenzene (PubChem CID 10986760) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is [(E)-3-isocyanoprop-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E)-3-isocyanoprop-2-enoxy]methylbenzene
PubChem CID10986760
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name[(E)-3-isocyanoprop-2-enoxy]methylbenzene
SMILES[C-]#[N+]/C=C/COCc1ccccc1
InChIInChI=1S/C11H11NO/c1-12-8-5-9-13-10-11-6-3-2-4-7-11/h2-8H,9-10H2/b8-5+
InChIKeyBPCBHUZGUUBBGZ-VMPITWQZSA-N
XLogP2.64
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-isocyanoprop-2-enoxy]methylbenzene?
The IUPAC name of [(E)-3-isocyanoprop-2-enoxy]methylbenzene (CID 10986760) is [(E)-3-isocyanoprop-2-enoxy]methylbenzene.
What is the SMILES notation for [(E)-3-isocyanoprop-2-enoxy]methylbenzene?
The canonical SMILES for [(E)-3-isocyanoprop-2-enoxy]methylbenzene is [C-]#[N+]/C=C/COCc1ccccc1.
What is the InChIKey of [(E)-3-isocyanoprop-2-enoxy]methylbenzene?
The InChIKey is BPCBHUZGUUBBGZ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H11NO/c1-12-8-5-9-13-10-11-6-3-2-4-7-11/h2-8H,9-10H2/b8-5+.
What are the key properties of [(E)-3-isocyanoprop-2-enoxy]methylbenzene?
[(E)-3-isocyanoprop-2-enoxy]methylbenzene has a molecular weight of 173.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-isocyanoprop-2-enoxy]methylbenzene is sourced from PubChem (CID 10986760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).