1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone

C18H18N2O3 — CID 68676361

IUPAC1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N2O3/c1-13(21)19-11-10-18(2,14-6-4-3-5-7-14)16-12-15(20(22)23)8-9-17(16)19/h3-9,12H,10-11H2,1-2H3
InChIKeyNXUZBRPXVNOBMQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.66
Rot. Bonds2

About 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone

1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone (PubChem CID 68676361) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
PubChem CID68676361
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N2O3/c1-13(21)19-11-10-18(2,14-6-4-3-5-7-14)16-12-15(20(22)23)8-9-17(16)19/h3-9,12H,10-11H2,1-2H3
InChIKeyNXUZBRPXVNOBMQ-UHFFFAOYSA-N
XLogP3.66
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.66
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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Related Compounds

1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-thiophen-2-ylpropanamide
CID 25207173
(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
CID 25207499
1-[6-(1-hydroxyethyl)-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethanone
CID 14372187
(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
CID 7360618
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
1-[4-(4-nitrophenoxy)-4-phenylpiperidin-1-yl]ethanone
CID 14649986
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 120549983
1-acetyl-3-methyl-3-phenyl-2H-indole-6-carbonitrile
CID 70981313
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone?
The IUPAC name of 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone (CID 68676361) is 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone?
The canonical SMILES for 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone is CC(=O)N1CCC(C)(c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone?
The InChIKey is NXUZBRPXVNOBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(21)19-11-10-18(2,14-6-4-3-5-7-14)16-12-15(20(22)23)8-9-17(16)19/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone?
1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone has a molecular weight of 310.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone is sourced from PubChem (CID 68676361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).