(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone

C17H16N2O3 — CID 110291907

IUPAC(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccccc1C(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H16N2O3/c1-12-5-2-3-7-15(12)17(20)18-10-4-6-13-8-9-14(19(21)22)11-16(13)18/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeySAVOVFMRSBHYBS-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.50
Rot. Bonds2

About (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone

(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 110291907) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID110291907
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1ccccc1C(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H16N2O3/c1-12-5-2-3-7-15(12)17(20)18-10-4-6-13-8-9-14(19(21)22)11-16(13)18/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeySAVOVFMRSBHYBS-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
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
(2-methyl-4-nitrophenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60619760
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(2-methylphenyl)methanone
CID 47168679
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110354585
[2-(dimethylamino)-3-pyridinyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 110306395
1-[3-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110309326
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
CID 2990925

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 110291907) is (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1ccccc1C(=O)N1CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is SAVOVFMRSBHYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12-5-2-3-7-15(12)17(20)18-10-4-6-13-8-9-14(19(21)22)11-16(13)18/h2-3,5,7-9,11H,4,6,10H2,1H3.
What are the key properties of (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)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 (2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 110291907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).