7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline

C13H16N2O — CID 160853533

IUPAC7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline
SMILES[C-]#[N+]c1ccc2c(c1)N(CCOC)CCC2
InChIInChI=1S/C13H16N2O/c1-14-12-6-5-11-4-3-7-15(8-9-16-2)13(11)10-12/h5-6,10H,3-4,7-9H2,2H3
InChIKeyXGAFVVWKDYTTPA-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.64
Rot. Bonds3

About 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline

7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline (PubChem CID 160853533) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline
PubChem CID160853533
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline
SMILES[C-]#[N+]c1ccc2c(c1)N(CCOC)CCC2
InChIInChI=1S/C13H16N2O/c1-14-12-6-5-11-4-3-7-15(8-9-16-2)13(11)10-12/h5-6,10H,3-4,7-9H2,2H3
InChIKeyXGAFVVWKDYTTPA-UHFFFAOYSA-N
XLogP2.64
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline (CID 160853533) is 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline is [C-]#[N+]c1ccc2c(c1)N(CCOC)CCC2.
What is the InChIKey of 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline?
The InChIKey is XGAFVVWKDYTTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-14-12-6-5-11-4-3-7-15(8-9-16-2)13(11)10-12/h5-6,10H,3-4,7-9H2,2H3.
What are the key properties of 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline?
7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline has a molecular weight of 216.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-1-(2-methoxyethyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 160853533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).