1-isocyanato-4-octylbenzene

C15H21NO — CID 3702656

IUPAC1-isocyanato-4-octylbenzene
SMILESCCCCCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C15H21NO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16-13-17/h9-12H,2-8H2,1H3
InChIKeyZOSTXKYJDXPWKN-UHFFFAOYSA-N
MW231.34 g/mol
LogP4.56
Rot. Bonds8

About 1-isocyanato-4-octylbenzene

1-isocyanato-4-octylbenzene (PubChem CID 3702656) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-isocyanato-4-octylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-octylbenzene
PubChem CID3702656
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-isocyanato-4-octylbenzene
SMILESCCCCCCCCc1ccc(N=C=O)cc1
InChIInChI=1S/C15H21NO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16-13-17/h9-12H,2-8H2,1H3
InChIKeyZOSTXKYJDXPWKN-UHFFFAOYSA-N
XLogP4.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.56
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

Toluene 2,4-Diisocyanate
CID 11443
Diphenylmethane diisocyanate
CID 7570
4-Isopropylaniline
CID 7464
4-Ethylaniline
CID 11504
Bitolylene diisocyanate
CID 7072
4-Butylaniline
CID 7694
4-Propylaniline
CID 75908
4-Methylphenyl isocyanate
CID 69325
3-(Trifluoromethyl)phenyl isocyanate
CID 9483
4-Pentylaniline
CID 93162
4-Hexylaniline
CID 36382
2,6-Diisopropylphenyl isocyanate
CID 92259

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-octylbenzene?
The IUPAC name of 1-isocyanato-4-octylbenzene (CID 3702656) is 1-isocyanato-4-octylbenzene.
What is the SMILES notation for 1-isocyanato-4-octylbenzene?
The canonical SMILES for 1-isocyanato-4-octylbenzene is CCCCCCCCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-octylbenzene?
The InChIKey is ZOSTXKYJDXPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16-13-17/h9-12H,2-8H2,1H3.
What are the key properties of 1-isocyanato-4-octylbenzene?
1-isocyanato-4-octylbenzene has a molecular weight of 231.34 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-octylbenzene is sourced from PubChem (CID 3702656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).