4-(2-isocyanoethyl)-8-methylquinoline

C13H12N2 — CID 83484790

IUPAC4-(2-isocyanoethyl)-8-methylquinoline
SMILES[C-]#[N+]CCc1ccnc2c(C)cccc12
InChIInChI=1S/C13H12N2/c1-10-4-3-5-12-11(6-8-14-2)7-9-15-13(10)12/h3-5,7,9H,6,8H2,1H3
InChIKeyBSGBTKKCNWCGGP-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.01
Rot. Bonds2

About 4-(2-isocyanoethyl)-8-methylquinoline

4-(2-isocyanoethyl)-8-methylquinoline (PubChem CID 83484790) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(2-isocyanoethyl)-8-methylquinoline.

Molecular Properties

Compound Name4-(2-isocyanoethyl)-8-methylquinoline
PubChem CID83484790
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name4-(2-isocyanoethyl)-8-methylquinoline
SMILES[C-]#[N+]CCc1ccnc2c(C)cccc12
InChIInChI=1S/C13H12N2/c1-10-4-3-5-12-11(6-8-14-2)7-9-15-13(10)12/h3-5,7,9H,6,8H2,1H3
InChIKeyBSGBTKKCNWCGGP-UHFFFAOYSA-N
XLogP3.01
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanoethyl)-8-methylquinoline?
The IUPAC name of 4-(2-isocyanoethyl)-8-methylquinoline (CID 83484790) is 4-(2-isocyanoethyl)-8-methylquinoline.
What is the SMILES notation for 4-(2-isocyanoethyl)-8-methylquinoline?
The canonical SMILES for 4-(2-isocyanoethyl)-8-methylquinoline is [C-]#[N+]CCc1ccnc2c(C)cccc12.
What is the InChIKey of 4-(2-isocyanoethyl)-8-methylquinoline?
The InChIKey is BSGBTKKCNWCGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-10-4-3-5-12-11(6-8-14-2)7-9-15-13(10)12/h3-5,7,9H,6,8H2,1H3.
What are the key properties of 4-(2-isocyanoethyl)-8-methylquinoline?
4-(2-isocyanoethyl)-8-methylquinoline has a molecular weight of 196.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanoethyl)-8-methylquinoline is sourced from PubChem (CID 83484790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).