1-decyl-2-isocyanatobenzene

C17H25NO — CID 22218784

IUPAC1-decyl-2-isocyanatobenzene
SMILESCCCCCCCCCCc1ccccc1N=C=O
InChIInChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14-17(16)18-15-19/h10-11,13-14H,2-9,12H2,1H3
InChIKeyHBTRRBSQXQXEFU-UHFFFAOYSA-N
MW259.39 g/mol
LogP5.34
Rot. Bonds10

About 1-decyl-2-isocyanatobenzene

1-decyl-2-isocyanatobenzene (PubChem CID 22218784) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-decyl-2-isocyanatobenzene.

Molecular Properties

Compound Name1-decyl-2-isocyanatobenzene
PubChem CID22218784
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-decyl-2-isocyanatobenzene
SMILESCCCCCCCCCCc1ccccc1N=C=O
InChIInChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14-17(16)18-15-19/h10-11,13-14H,2-9,12H2,1H3
InChIKeyHBTRRBSQXQXEFU-UHFFFAOYSA-N
XLogP5.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.39
LogP ≤ 55.34
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

1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
1-ethyl-2-isocyanatobenzene
CID 583486
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
2-cyclohexyl-1-isocyanato-3-pentylbenzene
CID 129206524
1-ethyl-2-henicosylbenzene
CID 141174443
2-butyl-1,3-diisocyanatobenzene
CID 87259034
1,2-dihexylbenzene;hydrate
CID 172833093
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-isocyanatobenzene?
The IUPAC name of 1-decyl-2-isocyanatobenzene (CID 22218784) is 1-decyl-2-isocyanatobenzene.
What is the SMILES notation for 1-decyl-2-isocyanatobenzene?
The canonical SMILES for 1-decyl-2-isocyanatobenzene is CCCCCCCCCCc1ccccc1N=C=O.
What is the InChIKey of 1-decyl-2-isocyanatobenzene?
The InChIKey is HBTRRBSQXQXEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14-17(16)18-15-19/h10-11,13-14H,2-9,12H2,1H3.
What are the key properties of 1-decyl-2-isocyanatobenzene?
1-decyl-2-isocyanatobenzene has a molecular weight of 259.39 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-isocyanatobenzene is sourced from PubChem (CID 22218784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).