3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone

C18H18N2O5 — CID 775344

IUPAC3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCc3ccccc32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O5/c1-24-16-10-13(15(20(22)23)11-17(16)25-2)18(21)19-9-5-7-12-6-3-4-8-14(12)19/h3-4,6,8,10-11H,5,7,9H2,1-2H3
InChIKeyHSFYTZVFYKWKHS-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.20
Rot. Bonds4

About 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone

3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone (PubChem CID 775344) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
PubChem CID775344
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCc3ccccc32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18N2O5/c1-24-16-10-13(15(20(22)23)11-17(16)25-2)18(21)19-9-5-7-12-6-3-4-8-14(12)19/h3-4,6,8,10-11H,5,7,9H2,1-2H3
InChIKeyHSFYTZVFYKWKHS-UHFFFAOYSA-N
XLogP3.20
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone (CID 775344) is 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCCc3ccccc32)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
The InChIKey is HSFYTZVFYKWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-24-16-10-13(15(20(22)23)11-17(16)25-2)18(21)19-9-5-7-12-6-3-4-8-14(12)19/h3-4,6,8,10-11H,5,7,9H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone?
3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone has a molecular weight of 342.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 775344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).