4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene

C17H14ClNO — CID 102030123

IUPAC4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene
SMILESCCCCC#Cc1cc(Cl)c2ccccc2c1N=C=O
InChIInChI=1S/C17H14ClNO/c1-2-3-4-5-8-13-11-16(18)14-9-6-7-10-15(14)17(13)19-12-20/h6-7,9-11H,2-4H2,1H3
InChIKeyKKJYOHUTWFLBNI-UHFFFAOYSA-N
MW283.76 g/mol
LogP5.00
Rot. Bonds3

About 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene

4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene (PubChem CID 102030123) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene.

Molecular Properties

Compound Name4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene
PubChem CID102030123
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene
SMILESCCCCC#Cc1cc(Cl)c2ccccc2c1N=C=O
InChIInChI=1S/C17H14ClNO/c1-2-3-4-5-8-13-11-16(18)14-9-6-7-10-15(14)17(13)19-12-20/h6-7,9-11H,2-4H2,1H3
InChIKeyKKJYOHUTWFLBNI-UHFFFAOYSA-N
XLogP5.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.76
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene?
The IUPAC name of 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene (CID 102030123) is 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene.
What is the SMILES notation for 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene?
The canonical SMILES for 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene is CCCCC#Cc1cc(Cl)c2ccccc2c1N=C=O.
What is the InChIKey of 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene?
The InChIKey is KKJYOHUTWFLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-2-3-4-5-8-13-11-16(18)14-9-6-7-10-15(14)17(13)19-12-20/h6-7,9-11H,2-4H2,1H3.
What are the key properties of 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene?
4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene has a molecular weight of 283.76 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hex-1-ynyl-1-isocyanatonaphthalene is sourced from PubChem (CID 102030123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).