1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one

C13H16N2O3 — CID 151369049

IUPAC1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one
SMILESCC(C(=O)c1ccc2c(c1)CCCN2C)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-9(15(17)18)13(16)11-5-6-12-10(8-11)4-3-7-14(12)2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOQAWPECNMXDZRZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.92
Rot. Bonds3

About 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one

1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one (PubChem CID 151369049) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one.

Molecular Properties

Compound Name1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one
PubChem CID151369049
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one
SMILESCC(C(=O)c1ccc2c(c1)CCCN2C)[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-9(15(17)18)13(16)11-5-6-12-10(8-11)4-3-7-14(12)2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOQAWPECNMXDZRZ-UHFFFAOYSA-N
XLogP1.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 58575703
fluoro 1-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 142338422
3-(1-methyl-2,3-dihydroindole-5-carbonyl)pentanenitrile
CID 62094944
2-methyl-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]propanamide
CID 16837096
2-methyl-1-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-3-piperazin-1-ylpropan-1-one
CID 82263492
ethyl 2-[(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]acetate
CID 110485909
methyl 3-[(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]propanoate
CID 110485913
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-5-nitrofuran-2-carboxamide
CID 71935383
N-(3-formamidopropyl)-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 110485916
propan-2-yl 1-methyl-2,3-dihydroindole-5-carboxylate
CID 133062973
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 110485923
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one?
The IUPAC name of 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one (CID 151369049) is 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one.
What is the SMILES notation for 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one?
The canonical SMILES for 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one is CC(C(=O)c1ccc2c(c1)CCCN2C)[N+](=O)[O-].
What is the InChIKey of 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one?
The InChIKey is OQAWPECNMXDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(15(17)18)13(16)11-5-6-12-10(8-11)4-3-7-14(12)2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one?
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one has a molecular weight of 248.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-nitropropan-1-one is sourced from PubChem (CID 151369049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).