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

C17H16N2O3 — CID 895005

IUPAC(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
SMILESCc1ccc2c(c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C17H16N2O3/c1-12-4-5-13-3-2-10-18(16(13)11-12)17(20)14-6-8-15(9-7-14)19(21)22/h4-9,11H,2-3,10H2,1H3
InChIKeyGBSGKIAPFLCQJP-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.50
Rot. Bonds2

About (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone

(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone (PubChem CID 895005) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
PubChem CID895005
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
SMILESCc1ccc2c(c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C17H16N2O3/c1-12-4-5-13-3-2-10-18(16(13)11-12)17(20)14-6-8-15(9-7-14)19(21)22/h4-9,11H,2-3,10H2,1H3
InChIKeyGBSGKIAPFLCQJP-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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Related Compounds

(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-nitrobenzamide
CID 16835048
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
(4-bromo-3-nitrophenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083841
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
1-[3-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110309326
N-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)phenyl]benzenesulfonamide
CID 37162744

Frequently Asked Questions

What is the IUPAC name of (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone (CID 895005) is (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone is Cc1ccc2c(c1)N(C(=O)c1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is GBSGKIAPFLCQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-4-5-13-3-2-10-18(16(13)11-12)17(20)14-6-8-15(9-7-14)19(21)22/h4-9,11H,2-3,10H2,1H3.
What are the key properties of (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone?
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(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 (7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 895005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).