1-isocyanato-2-propylbenzene

C10H11NO — CID 2733390

IUPAC1-isocyanato-2-propylbenzene
SMILESCCCc1ccccc1N=C=O
InChIInChI=1S/C10H11NO/c1-2-5-9-6-3-4-7-10(9)11-8-12/h3-4,6-7H,2,5H2,1H3
InChIKeyNSGTVMQTRFUUSL-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.61
Rot. Bonds3

About 1-isocyanato-2-propylbenzene

1-isocyanato-2-propylbenzene (PubChem CID 2733390) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-isocyanato-2-propylbenzene.

Molecular Properties

Compound Name1-isocyanato-2-propylbenzene
PubChem CID2733390
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-isocyanato-2-propylbenzene
SMILESCCCc1ccccc1N=C=O
InChIInChI=1S/C10H11NO/c1-2-5-9-6-3-4-7-10(9)11-8-12/h3-4,6-7H,2,5H2,1H3
InChIKeyNSGTVMQTRFUUSL-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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 1-isocyanato-2-propylbenzene?
The IUPAC name of 1-isocyanato-2-propylbenzene (CID 2733390) is 1-isocyanato-2-propylbenzene.
What is the SMILES notation for 1-isocyanato-2-propylbenzene?
The canonical SMILES for 1-isocyanato-2-propylbenzene is CCCc1ccccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-propylbenzene?
The InChIKey is NSGTVMQTRFUUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-5-9-6-3-4-7-10(9)11-8-12/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-isocyanato-2-propylbenzene?
1-isocyanato-2-propylbenzene has a molecular weight of 161.20 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-propylbenzene is sourced from PubChem (CID 2733390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).