1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione

C19H17ClN2O4 — CID 110630485

IUPAC1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCc2ccc([N+](=O)[O-])cc21)c1ccccc1Cl
InChIInChI=1S/C19H17ClN2O4/c20-16-6-2-1-5-15(16)18(23)9-10-19(24)21-11-3-4-13-7-8-14(22(25)26)12-17(13)21/h1-2,5-8,12H,3-4,9-11H2
InChIKeyITMNAEGBEKJXTL-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.19
Rot. Bonds5

About 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione

1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione (PubChem CID 110630485) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
PubChem CID110630485
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCc2ccc([N+](=O)[O-])cc21)c1ccccc1Cl
InChIInChI=1S/C19H17ClN2O4/c20-16-6-2-1-5-15(16)18(23)9-10-19(24)21-11-3-4-13-7-8-14(22(25)26)12-17(13)21/h1-2,5-8,12H,3-4,9-11H2
InChIKeyITMNAEGBEKJXTL-UHFFFAOYSA-N
XLogP4.19
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.19
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-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
(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-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 27313149
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110354585
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
2-[3-(6-nitro-2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110287366
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione (CID 110630485) is 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCCc2ccc([N+](=O)[O-])cc21)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione?
The InChIKey is ITMNAEGBEKJXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c20-16-6-2-1-5-15(16)18(23)9-10-19(24)21-11-3-4-13-7-8-14(22(25)26)12-17(13)21/h1-2,5-8,12H,3-4,9-11H2.
What are the key properties of 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione?
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione has a molecular weight of 372.81 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione is sourced from PubChem (CID 110630485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).