4-(2-isocyanatoethyl)-6-methoxyquinoline

C13H12N2O2 — CID 121004004

IUPAC4-(2-isocyanatoethyl)-6-methoxyquinoline
SMILESCOc1ccc2nccc(CCN=C=O)c2c1
InChIInChI=1S/C13H12N2O2/c1-17-11-2-3-13-12(8-11)10(5-7-15-13)4-6-14-9-16/h2-3,5,7-8H,4,6H2,1H3
InChIKeyQRLPANCDMAIQKB-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.12
Rot. Bonds4

About 4-(2-isocyanatoethyl)-6-methoxyquinoline

4-(2-isocyanatoethyl)-6-methoxyquinoline (PubChem CID 121004004) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(2-isocyanatoethyl)-6-methoxyquinoline.

Molecular Properties

Compound Name4-(2-isocyanatoethyl)-6-methoxyquinoline
PubChem CID121004004
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(2-isocyanatoethyl)-6-methoxyquinoline
SMILESCOc1ccc2nccc(CCN=C=O)c2c1
InChIInChI=1S/C13H12N2O2/c1-17-11-2-3-13-12(8-11)10(5-7-15-13)4-6-14-9-16/h2-3,5,7-8H,4,6H2,1H3
InChIKeyQRLPANCDMAIQKB-UHFFFAOYSA-N
XLogP2.12
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
6-methoxy-4-(3-piperidin-3-ylpropyl)quinoline
CID 12799878
6-methoxy-4-prop-2-enoxyquinoline
CID 86730706
ethane;(1E)-2-ethyl-N-[2-(6-methoxyquinolin-4-yl)ethyl]buta-1,3-dien-1-amine
CID 162736855
4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]propyl]-6-methoxyquinoline
CID 141033582
(4-methoxyphenyl)methyl-(6-methoxyquinolin-4-yl)diazene
CID 91424367
4-tert-butyl-6-methoxyquinoline
CID 58989607
6-methoxyquinoline-4-sulfonic acid
CID 119093175
azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937
(6-methoxyquinolin-4-yl)methyl N-prop-2-enylcarbamate
CID 165345065

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanatoethyl)-6-methoxyquinoline?
The IUPAC name of 4-(2-isocyanatoethyl)-6-methoxyquinoline (CID 121004004) is 4-(2-isocyanatoethyl)-6-methoxyquinoline.
What is the SMILES notation for 4-(2-isocyanatoethyl)-6-methoxyquinoline?
The canonical SMILES for 4-(2-isocyanatoethyl)-6-methoxyquinoline is COc1ccc2nccc(CCN=C=O)c2c1.
What is the InChIKey of 4-(2-isocyanatoethyl)-6-methoxyquinoline?
The InChIKey is QRLPANCDMAIQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-17-11-2-3-13-12(8-11)10(5-7-15-13)4-6-14-9-16/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 4-(2-isocyanatoethyl)-6-methoxyquinoline?
4-(2-isocyanatoethyl)-6-methoxyquinoline has a molecular weight of 228.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanatoethyl)-6-methoxyquinoline is sourced from PubChem (CID 121004004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).