1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline

C14H18N2O2 — CID 2759427

IUPAC1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline
SMILES[C-]#[N+]CCN1CCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H18N2O2/c1-15-6-8-16-7-4-5-11-9-13(17-2)14(18-3)10-12(11)16/h9-10H,4-8H2,2-3H3
InChIKeyWPMQHVMQCASYDM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.38
Rot. Bonds4

About 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline

1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline (PubChem CID 2759427) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline
PubChem CID2759427
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline
SMILES[C-]#[N+]CCN1CCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H18N2O2/c1-15-6-8-16-7-4-5-11-9-13(17-2)14(18-3)10-12(11)16/h9-10H,4-8H2,2-3H3
InChIKeyWPMQHVMQCASYDM-UHFFFAOYSA-N
XLogP2.38
TPSA26.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(7-methoxy-6-nitro-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 167322933
7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline
CID 160853533
5,6-dimethoxy-1-prop-2-enyl-2,3-dihydroindole
CID 67861334
1-(3-isocyanopropyl)-3,4-dihydro-2H-quinoline
CID 118704588
4-[(7,8-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-N-hydroxybenzamide
CID 156889603
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
2-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4,5-dimethoxyaniline
CID 82071651
(6,7-dimethoxy-3,4-dihydro-2H-quinolin-1-yl)-[4-(2-fluoroethyl)phenyl]methanone
CID 167911977
7-ethoxy-1-ethyl-3,4-dihydro-2H-quinolin-6-amine
CID 178094699
17,18-dimethoxy-11-methyl-11-azatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaene
CID 46217704
1-[2-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]pyrrolidin-2-one
CID 71855025
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-methoxyaniline
CID 54806801

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline (CID 2759427) is 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline is [C-]#[N+]CCN1CCCc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline?
The InChIKey is WPMQHVMQCASYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-6-8-16-7-4-5-11-9-13(17-2)14(18-3)10-12(11)16/h9-10H,4-8H2,2-3H3.
What are the key properties of 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline?
1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline has a molecular weight of 246.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-6,7-dimethoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 2759427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).