1-dec-1-ynyl-2-isocyanatobenzene

C17H21NO — CID 101208885

IUPAC1-dec-1-ynyl-2-isocyanatobenzene
SMILESCCCCCCCCC#Cc1ccccc1N=C=O
InChIInChI=1S/C17H21NO/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14-17(16)18-15-19/h10-11,13-14H,2-8H2,1H3
InChIKeyAEIVBOVIDXQKFK-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.76
Rot. Bonds7

About 1-dec-1-ynyl-2-isocyanatobenzene

1-dec-1-ynyl-2-isocyanatobenzene (PubChem CID 101208885) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-dec-1-ynyl-2-isocyanatobenzene.

Molecular Properties

Compound Name1-dec-1-ynyl-2-isocyanatobenzene
PubChem CID101208885
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-dec-1-ynyl-2-isocyanatobenzene
SMILESCCCCCCCCC#Cc1ccccc1N=C=O
InChIInChI=1S/C17H21NO/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14-17(16)18-15-19/h10-11,13-14H,2-8H2,1H3
InChIKeyAEIVBOVIDXQKFK-UHFFFAOYSA-N
XLogP4.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.76
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-isothiocyanato-2-oct-1-ynylbenzene
CID 102468421
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
N-cyclohexyl-N'-(2-hex-1-ynylphenyl)methanediimine
CID 177490422
1-decyl-2-isocyanatobenzene
CID 22218784
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
tridec-1-ynylbenzene
CID 19991064
4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene
CID 102030123
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054

Frequently Asked Questions

What is the IUPAC name of 1-dec-1-ynyl-2-isocyanatobenzene?
The IUPAC name of 1-dec-1-ynyl-2-isocyanatobenzene (CID 101208885) is 1-dec-1-ynyl-2-isocyanatobenzene.
What is the SMILES notation for 1-dec-1-ynyl-2-isocyanatobenzene?
The canonical SMILES for 1-dec-1-ynyl-2-isocyanatobenzene is CCCCCCCCC#Cc1ccccc1N=C=O.
What is the InChIKey of 1-dec-1-ynyl-2-isocyanatobenzene?
The InChIKey is AEIVBOVIDXQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14-17(16)18-15-19/h10-11,13-14H,2-8H2,1H3.
What are the key properties of 1-dec-1-ynyl-2-isocyanatobenzene?
1-dec-1-ynyl-2-isocyanatobenzene has a molecular weight of 255.36 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dec-1-ynyl-2-isocyanatobenzene is sourced from PubChem (CID 101208885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).