4-isocyanatobutylbenzene

C11H13NO — CID 15932353

IUPAC4-isocyanatobutylbenzene
SMILESO=C=NCCCCc1ccccc1
InChIInChI=1S/C11H13NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyWSOBVWCVIBTPPD-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.35
Rot. Bonds5

About 4-isocyanatobutylbenzene

4-isocyanatobutylbenzene (PubChem CID 15932353) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-isocyanatobutylbenzene.

Molecular Properties

Compound Name4-isocyanatobutylbenzene
PubChem CID15932353
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-isocyanatobutylbenzene
SMILESO=C=NCCCCc1ccccc1
InChIInChI=1S/C11H13NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyWSOBVWCVIBTPPD-UHFFFAOYSA-N
XLogP2.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.35
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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Related Compounds

Phenethyl Isothiocyanate
CID 16741
(4-Isothiocyanatobutyl)benzene
CID 124881
1,3-Bis(isocyanatomethyl)benzene
CID 19262
Phenethyl isocyanate
CID 160602
3-Phenylpropyl isothiocyanate
CID 75815
5-Phenylpentyl isothiocyanate
CID 3025718
Phenylbutyl Isoselenocyanate
CID 25015746
Bis(isocyanatomethyl)benzene
CID 3035160
(2-Isocyanoethyl)benzene
CID 427710
Benzyl isocyanate
CID 76639
6-Phenylhexyl Isothiocyanate
CID 114757
10-Phenyldecyl isothiocyanate
CID 154691

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatobutylbenzene?
The IUPAC name of 4-isocyanatobutylbenzene (CID 15932353) is 4-isocyanatobutylbenzene.
What is the SMILES notation for 4-isocyanatobutylbenzene?
The canonical SMILES for 4-isocyanatobutylbenzene is O=C=NCCCCc1ccccc1.
What is the InChIKey of 4-isocyanatobutylbenzene?
The InChIKey is WSOBVWCVIBTPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-isocyanatobutylbenzene?
4-isocyanatobutylbenzene has a molecular weight of 175.23 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobutylbenzene is sourced from PubChem (CID 15932353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).