[(1S)-1-isocyanatopropyl]benzene

C10H11NO — CID 7018275

IUPAC[(1S)-1-isocyanatopropyl]benzene
SMILESCC[C@H](N=C=O)c1ccccc1
InChIInChI=1S/C10H11NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m0/s1
InChIKeyXGPXXSJFZSZULR-JTQLQIEISA-N
MW161.20 g/mol
LogP2.47
Rot. Bonds3

About [(1S)-1-isocyanatopropyl]benzene

[(1S)-1-isocyanatopropyl]benzene (PubChem CID 7018275) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is [(1S)-1-isocyanatopropyl]benzene.

Molecular Properties

Compound Name[(1S)-1-isocyanatopropyl]benzene
PubChem CID7018275
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name[(1S)-1-isocyanatopropyl]benzene
SMILESCC[C@H](N=C=O)c1ccccc1
InChIInChI=1S/C10H11NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m0/s1
InChIKeyXGPXXSJFZSZULR-JTQLQIEISA-N
XLogP2.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(1S)-1-isocyanatopropyl]benzene?
The IUPAC name of [(1S)-1-isocyanatopropyl]benzene (CID 7018275) is [(1S)-1-isocyanatopropyl]benzene.
What is the SMILES notation for [(1S)-1-isocyanatopropyl]benzene?
The canonical SMILES for [(1S)-1-isocyanatopropyl]benzene is CC[C@H](N=C=O)c1ccccc1.
What is the InChIKey of [(1S)-1-isocyanatopropyl]benzene?
The InChIKey is XGPXXSJFZSZULR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-isocyanatopropyl]benzene?
[(1S)-1-isocyanatopropyl]benzene has a molecular weight of 161.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-isocyanatopropyl]benzene is sourced from PubChem (CID 7018275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).