7-(isocyanatomethyl)isoquinoline

C11H8N2O — CID 117279780

IUPAC7-(isocyanatomethyl)isoquinoline
SMILESO=C=NCc1ccc2ccncc2c1
InChIInChI=1S/C11H8N2O/c14-8-13-6-9-1-2-10-3-4-12-7-11(10)5-9/h1-5,7H,6H2
InChIKeyWEBLAUIUITUXGC-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.07
Rot. Bonds2

About 7-(isocyanatomethyl)isoquinoline

7-(isocyanatomethyl)isoquinoline (PubChem CID 117279780) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 7-(isocyanatomethyl)isoquinoline.

Molecular Properties

Compound Name7-(isocyanatomethyl)isoquinoline
PubChem CID117279780
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name7-(isocyanatomethyl)isoquinoline
SMILESO=C=NCc1ccc2ccncc2c1
InChIInChI=1S/C11H8N2O/c14-8-13-6-9-1-2-10-3-4-12-7-11(10)5-9/h1-5,7H,6H2
InChIKeyWEBLAUIUITUXGC-UHFFFAOYSA-N
XLogP2.07
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.07
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

7-(isocyanatomethyl)quinoline
CID 117279781
7-benzylisoquinoline
CID 21192449
isoquinolin-7-ylmethyl formate
CID 175541749
3-isoquinolin-7-ylpropan-1-amine
CID 82576497
2-isoquinolin-7-ylethylphosphonic acid
CID 67942104
7-(imidazol-1-ylmethyl)isoquinoline
CID 10750911
2-isoquinolin-6-ylacetic acid
CID 19098542
2-isoquinolin-7-ylethyl 2-methylpropanoate
CID 138464799
7-(1-isocyanatocyclobutyl)isoquinoline
CID 117322019
6-(2-bromoethyl)isoquinoline
CID 130757388
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
7-[2-(4-methylphenyl)ethynyl]isoquinoline
CID 11550503

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanatomethyl)isoquinoline?
The IUPAC name of 7-(isocyanatomethyl)isoquinoline (CID 117279780) is 7-(isocyanatomethyl)isoquinoline.
What is the SMILES notation for 7-(isocyanatomethyl)isoquinoline?
The canonical SMILES for 7-(isocyanatomethyl)isoquinoline is O=C=NCc1ccc2ccncc2c1.
What is the InChIKey of 7-(isocyanatomethyl)isoquinoline?
The InChIKey is WEBLAUIUITUXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c14-8-13-6-9-1-2-10-3-4-12-7-11(10)5-9/h1-5,7H,6H2.
What are the key properties of 7-(isocyanatomethyl)isoquinoline?
7-(isocyanatomethyl)isoquinoline has a molecular weight of 184.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanatomethyl)isoquinoline is sourced from PubChem (CID 117279780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).