10-isocyanatodecoxybenzene

C17H25NO2 — CID 18431201

IUPAC10-isocyanatodecoxybenzene
SMILESO=C=NCCCCCCCCCCOc1ccccc1
InChIInChI=1S/C17H25NO2/c19-16-18-14-10-5-3-1-2-4-6-11-15-20-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-15H2
InChIKeyIKTMAHJFIXEXOI-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.52
Rot. Bonds12

About 10-isocyanatodecoxybenzene

10-isocyanatodecoxybenzene (PubChem CID 18431201) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 10-isocyanatodecoxybenzene.

Molecular Properties

Compound Name10-isocyanatodecoxybenzene
PubChem CID18431201
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name10-isocyanatodecoxybenzene
SMILESO=C=NCCCCCCCCCCOc1ccccc1
InChIInChI=1S/C17H25NO2/c19-16-18-14-10-5-3-1-2-4-6-11-15-20-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-15H2
InChIKeyIKTMAHJFIXEXOI-UHFFFAOYSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 10-isocyanatodecoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
4-(2-isocyanatoethoxy)phenol
CID 84767771
5-isocyanatopentoxysilane
CID 123538947
2-nitrosoethoxybenzene
CID 23511453
pentoxybenzene;undecane
CID 174778179
7-phenoxyheptan-1-ol
CID 15856264
7,7-dichloroheptoxybenzene
CID 90974620
9-phenoxynonanoic acid
CID 15887638
2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
1-butoxy-4-(2-isocyanatoethyl)benzene
CID 87185028
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-isocyanatooctadecane;phenylmethanol
CID 88770612

Frequently Asked Questions

What is the IUPAC name of 10-isocyanatodecoxybenzene?
The IUPAC name of 10-isocyanatodecoxybenzene (CID 18431201) is 10-isocyanatodecoxybenzene.
What is the SMILES notation for 10-isocyanatodecoxybenzene?
The canonical SMILES for 10-isocyanatodecoxybenzene is O=C=NCCCCCCCCCCOc1ccccc1.
What is the InChIKey of 10-isocyanatodecoxybenzene?
The InChIKey is IKTMAHJFIXEXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c19-16-18-14-10-5-3-1-2-4-6-11-15-20-17-12-8-7-9-13-17/h7-9,12-13H,1-6,10-11,14-15H2.
What are the key properties of 10-isocyanatodecoxybenzene?
10-isocyanatodecoxybenzene has a molecular weight of 275.39 g/mol, XLogP of 4.52, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyanatodecoxybenzene is sourced from PubChem (CID 18431201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).