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

C17H16N2O3 — CID 692238

IUPAC3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O3/c1-12-11-14(8-9-15(12)19(21)22)17(20)18-10-4-6-13-5-2-3-7-16(13)18/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyLJUJCTOPMHMICB-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.50
Rot. Bonds2

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

3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone (PubChem CID 692238) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone
PubChem CID692238
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O3/c1-12-11-14(8-9-15(12)19(21)22)17(20)18-10-4-6-13-5-2-3-7-16(13)18/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyLJUJCTOPMHMICB-UHFFFAOYSA-N
XLogP3.50
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone (CID 692238) is 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is LJUJCTOPMHMICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-11-14(8-9-15(12)19(21)22)17(20)18-10-4-6-13-5-2-3-7-16(13)18/h2-3,5,7-9,11H,4,6,10H2,1H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone?
3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 296.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 692238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).