3-isocyanatopropylbenzene

C10H11NO — CID 3427666

IUPAC3-isocyanatopropylbenzene
SMILESO=C=NCCCc1ccccc1
InChIInChI=1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyWPABAKMRZCBXTO-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.96
Rot. Bonds4

About 3-isocyanatopropylbenzene

3-isocyanatopropylbenzene (PubChem CID 3427666) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-isocyanatopropylbenzene.

Molecular Properties

Compound Name3-isocyanatopropylbenzene
PubChem CID3427666
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-isocyanatopropylbenzene
SMILESO=C=NCCCc1ccccc1
InChIInChI=1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyWPABAKMRZCBXTO-UHFFFAOYSA-N
XLogP1.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-isocyanatopropylbenzene?
The IUPAC name of 3-isocyanatopropylbenzene (CID 3427666) is 3-isocyanatopropylbenzene.
What is the SMILES notation for 3-isocyanatopropylbenzene?
The canonical SMILES for 3-isocyanatopropylbenzene is O=C=NCCCc1ccccc1.
What is the InChIKey of 3-isocyanatopropylbenzene?
The InChIKey is WPABAKMRZCBXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-isocyanatopropylbenzene?
3-isocyanatopropylbenzene has a molecular weight of 161.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropylbenzene is sourced from PubChem (CID 3427666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).