4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline

C16H16N2O — CID 117384214

IUPAC4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline
SMILESCCc1cncc2cc(C3(N=C=O)CCC3)ccc12
InChIInChI=1S/C16H16N2O/c1-2-12-9-17-10-13-8-14(4-5-15(12)13)16(18-11-19)6-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyYJRVSHVEFUHYNO-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.51
Rot. Bonds3

About 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline

4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline (PubChem CID 117384214) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline.

Molecular Properties

Compound Name4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline
PubChem CID117384214
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline
SMILESCCc1cncc2cc(C3(N=C=O)CCC3)ccc12
InChIInChI=1S/C16H16N2O/c1-2-12-9-17-10-13-8-14(4-5-15(12)13)16(18-11-19)6-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyYJRVSHVEFUHYNO-UHFFFAOYSA-N
XLogP3.51
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.51
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
6-(1-isocyanatocyclopentyl)isoquinoline
CID 117349317
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
CID 117326958
5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
2-bromo-4-(1-isocyanatocyclobutyl)-1-(methoxymethyl)benzene
CID 117477006
6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
CID 117362820
5-(1-isocyanatocyclobutyl)-1,2-dimethylbenzimidazole
CID 117355332
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole
CID 117325593
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline?
The IUPAC name of 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline (CID 117384214) is 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline.
What is the SMILES notation for 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline?
The canonical SMILES for 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline is CCc1cncc2cc(C3(N=C=O)CCC3)ccc12.
What is the InChIKey of 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline?
The InChIKey is YJRVSHVEFUHYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-12-9-17-10-13-8-14(4-5-15(12)13)16(18-11-19)6-3-7-16/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline?
4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline has a molecular weight of 252.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(1-isocyanatocyclobutyl)isoquinoline is sourced from PubChem (CID 117384214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).