1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one

C19H20N2O4 — CID 84550980

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C19H20N2O4/c22-19(20-13-5-8-15-7-1-2-9-16(15)20)12-6-14-25-18-11-4-3-10-17(18)21(23)24/h1-4,7,9-11H,5-6,8,12-14H2
InChIKeyZNWDXBCKXWXQOE-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.73
Rot. Bonds6

About 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one

1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one (PubChem CID 84550980) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one
PubChem CID84550980
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C19H20N2O4/c22-19(20-13-5-8-15-7-1-2-9-16(15)20)12-6-14-25-18-11-4-3-10-17(18)21(23)24/h1-4,7,9-11H,5-6,8,12-14H2
InChIKeyZNWDXBCKXWXQOE-UHFFFAOYSA-N
XLogP3.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one (CID 84550980) is 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one is O=C(CCCOc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one?
The InChIKey is ZNWDXBCKXWXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(20-13-5-8-15-7-1-2-9-16(15)20)12-6-14-25-18-11-4-3-10-17(18)21(23)24/h1-4,7,9-11H,5-6,8,12-14H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one?
1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one has a molecular weight of 340.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-4-(2-nitrophenoxy)butan-1-one is sourced from PubChem (CID 84550980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).