1-isocyano-4-phenylmethoxybenzene

C14H11NO — CID 2756647

IUPAC1-isocyano-4-phenylmethoxybenzene
SMILES[C-]#[N+]c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C14H11NO/c1-15-13-7-9-14(10-8-13)16-11-12-5-3-2-4-6-12/h2-10H,11H2
InChIKeyMOIWVJYGBWLIEW-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.82
Rot. Bonds3

About 1-isocyano-4-phenylmethoxybenzene

1-isocyano-4-phenylmethoxybenzene (PubChem CID 2756647) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-isocyano-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-isocyano-4-phenylmethoxybenzene
PubChem CID2756647
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name1-isocyano-4-phenylmethoxybenzene
SMILES[C-]#[N+]c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C14H11NO/c1-15-13-7-9-14(10-8-13)16-11-12-5-3-2-4-6-12/h2-10H,11H2
InChIKeyMOIWVJYGBWLIEW-UHFFFAOYSA-N
XLogP3.82
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.82
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 1-isocyano-4-phenylmethoxybenzene?
The IUPAC name of 1-isocyano-4-phenylmethoxybenzene (CID 2756647) is 1-isocyano-4-phenylmethoxybenzene.
What is the SMILES notation for 1-isocyano-4-phenylmethoxybenzene?
The canonical SMILES for 1-isocyano-4-phenylmethoxybenzene is [C-]#[N+]c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-isocyano-4-phenylmethoxybenzene?
The InChIKey is MOIWVJYGBWLIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c1-15-13-7-9-14(10-8-13)16-11-12-5-3-2-4-6-12/h2-10H,11H2.
What are the key properties of 1-isocyano-4-phenylmethoxybenzene?
1-isocyano-4-phenylmethoxybenzene has a molecular weight of 209.25 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-phenylmethoxybenzene is sourced from PubChem (CID 2756647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).