1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one

C16H13ClN2O3 — CID 170748178

IUPAC1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2c(ccc([N+](=O)[O-])c2Cl)N1Cc1ccccc1
InChIInChI=1S/C16H13ClN2O3/c17-16-12-6-9-15(20)18(10-11-4-2-1-3-5-11)13(12)7-8-14(16)19(21)22/h1-5,7-8H,6,9-10H2
InChIKeyFSUCHXLNIPVOIS-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.73
Rot. Bonds3

About 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one

1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one (PubChem CID 170748178) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one
PubChem CID170748178
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2c(ccc([N+](=O)[O-])c2Cl)N1Cc1ccccc1
InChIInChI=1S/C16H13ClN2O3/c17-16-12-6-9-15(20)18(10-11-4-2-1-3-5-11)13(12)7-8-14(16)19(21)22/h1-5,7-8H,6,9-10H2
InChIKeyFSUCHXLNIPVOIS-UHFFFAOYSA-N
XLogP3.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.73
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

(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-nitrobenzenesulfonamide
CID 16927385
1-[(4-chloro-3-nitrophenyl)methyl]-3H-indol-2-one
CID 43350321
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
1-benzyl-3-methylidenepiperidine-2,6-dione
CID 14335282
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-(2-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40818095
1-benzyl-8-hydroxy-2-oxo-3,4-dihydroquinoline-5-carbaldehyde
CID 86613945
1-[[4-(chloromethyl)phenyl]methyl]-5-(1,3-dioxolan-2-yl)-3,4-dihydroquinolin-2-one;5-(1,3-dioxolan-2-yl)-1-[(4-phenylsulfanylphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 159126951
1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
CID 102276840
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one (CID 170748178) is 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one is O=C1CCc2c(ccc([N+](=O)[O-])c2Cl)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one?
The InChIKey is FSUCHXLNIPVOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-16-12-6-9-15(20)18(10-11-4-2-1-3-5-11)13(12)7-8-14(16)19(21)22/h1-5,7-8H,6,9-10H2.
What are the key properties of 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one?
1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one has a molecular weight of 316.74 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-6-nitro-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 170748178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).