6-(1-isocyanatocyclopentyl)isoquinoline

C15H14N2O — CID 117349317

IUPAC6-(1-isocyanatocyclopentyl)isoquinoline
SMILESO=C=NC1(c2ccc3cnccc3c2)CCCC1
InChIInChI=1S/C15H14N2O/c18-11-17-15(6-1-2-7-15)14-4-3-13-10-16-8-5-12(13)9-14/h3-5,8-10H,1-2,6-7H2
InChIKeyXNKQTJGQBVCDKH-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.34
Rot. Bonds2

About 6-(1-isocyanatocyclopentyl)isoquinoline

6-(1-isocyanatocyclopentyl)isoquinoline (PubChem CID 117349317) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopentyl)isoquinoline.

Molecular Properties

Compound Name6-(1-isocyanatocyclopentyl)isoquinoline
PubChem CID117349317
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name6-(1-isocyanatocyclopentyl)isoquinoline
SMILESO=C=NC1(c2ccc3cnccc3c2)CCCC1
InChIInChI=1S/C15H14N2O/c18-11-17-15(6-1-2-7-15)14-4-3-13-10-16-8-5-12(13)9-14/h3-5,8-10H,1-2,6-7H2
InChIKeyXNKQTJGQBVCDKH-UHFFFAOYSA-N
XLogP3.34
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-(1-isocyanatocyclobutyl)isoquinoline
CID 117322023
7-(1-isocyanatocyclobutyl)isoquinoline
CID 117322019
4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline
CID 117384214
1-isoquinolin-6-ylcyclopentane-1-carboxylic acid
CID 117355313
6-(1-isocyanatocyclopropyl)-1,2-benzoxazole
CID 117289145
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
6-(1-isocyanatocyclopentyl)-1,3-benzothiazole
CID 117362828
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran
CID 117475815

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopentyl)isoquinoline?
The IUPAC name of 6-(1-isocyanatocyclopentyl)isoquinoline (CID 117349317) is 6-(1-isocyanatocyclopentyl)isoquinoline.
What is the SMILES notation for 6-(1-isocyanatocyclopentyl)isoquinoline?
The canonical SMILES for 6-(1-isocyanatocyclopentyl)isoquinoline is O=C=NC1(c2ccc3cnccc3c2)CCCC1.
What is the InChIKey of 6-(1-isocyanatocyclopentyl)isoquinoline?
The InChIKey is XNKQTJGQBVCDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c18-11-17-15(6-1-2-7-15)14-4-3-13-10-16-8-5-12(13)9-14/h3-5,8-10H,1-2,6-7H2.
What are the key properties of 6-(1-isocyanatocyclopentyl)isoquinoline?
6-(1-isocyanatocyclopentyl)isoquinoline has a molecular weight of 238.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopentyl)isoquinoline is sourced from PubChem (CID 117349317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).