1-isocyanato-4-pentylbenzene

C12H15NO — CID 5238587

IUPAC1-isocyanato-4-pentylbenzene
SMILESCCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C12H15NO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-14/h6-9H,2-5H2,1H3
InChIKeyPWOKMYGXLFAPHI-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.39
Rot. Bonds5

About 1-isocyanato-4-pentylbenzene

1-isocyanato-4-pentylbenzene (PubChem CID 5238587) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-isocyanato-4-pentylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-pentylbenzene
PubChem CID5238587
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-isocyanato-4-pentylbenzene
SMILESCCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C12H15NO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-14/h6-9H,2-5H2,1H3
InChIKeyPWOKMYGXLFAPHI-UHFFFAOYSA-N
XLogP3.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.39
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 1-isocyanato-4-pentylbenzene?
The IUPAC name of 1-isocyanato-4-pentylbenzene (CID 5238587) is 1-isocyanato-4-pentylbenzene.
What is the SMILES notation for 1-isocyanato-4-pentylbenzene?
The canonical SMILES for 1-isocyanato-4-pentylbenzene is CCCCCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-pentylbenzene?
The InChIKey is PWOKMYGXLFAPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-14/h6-9H,2-5H2,1H3.
What are the key properties of 1-isocyanato-4-pentylbenzene?
1-isocyanato-4-pentylbenzene has a molecular weight of 189.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-pentylbenzene is sourced from PubChem (CID 5238587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).