3-isocyanatopropoxymethylbenzene

C11H13NO2 — CID 115018505

IUPAC3-isocyanatopropoxymethylbenzene
SMILESO=C=NCCCOCc1ccccc1
InChIInChI=1S/C11H13NO2/c13-10-12-7-4-8-14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2
InChIKeyMMPXNJYHPWNPCM-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.93
Rot. Bonds6

About 3-isocyanatopropoxymethylbenzene

3-isocyanatopropoxymethylbenzene (PubChem CID 115018505) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-isocyanatopropoxymethylbenzene.

Molecular Properties

Compound Name3-isocyanatopropoxymethylbenzene
PubChem CID115018505
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-isocyanatopropoxymethylbenzene
SMILESO=C=NCCCOCc1ccccc1
InChIInChI=1S/C11H13NO2/c13-10-12-7-4-8-14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2
InChIKeyMMPXNJYHPWNPCM-UHFFFAOYSA-N
XLogP1.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-isocyanatopropoxymethylbenzene?
The IUPAC name of 3-isocyanatopropoxymethylbenzene (CID 115018505) is 3-isocyanatopropoxymethylbenzene.
What is the SMILES notation for 3-isocyanatopropoxymethylbenzene?
The canonical SMILES for 3-isocyanatopropoxymethylbenzene is O=C=NCCCOCc1ccccc1.
What is the InChIKey of 3-isocyanatopropoxymethylbenzene?
The InChIKey is MMPXNJYHPWNPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c13-10-12-7-4-8-14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2.
What are the key properties of 3-isocyanatopropoxymethylbenzene?
3-isocyanatopropoxymethylbenzene has a molecular weight of 191.23 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropoxymethylbenzene is sourced from PubChem (CID 115018505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).