9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C18H16N2O5 — CID 2972968

IUPAC9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c1-10-2-3-11(6-15(10)20(22)23)12-8-18(21)19-14-9-17-16(7-13(12)14)24-4-5-25-17/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,19,21)
InChIKeyQTRPMMFYDUSLQY-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.15
Rot. Bonds2

About 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 2972968) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID2972968
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c1-10-2-3-11(6-15(10)20(22)23)12-8-18(21)19-14-9-17-16(7-13(12)14)24-4-5-25-17/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,19,21)
InChIKeyQTRPMMFYDUSLQY-UHFFFAOYSA-N
XLogP3.15
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Related Compounds

9-(4-propan-2-ylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 4078264
9-(4-methoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 2984139
(9R)-9-(5-methylthiophen-2-yl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1250110
(9R)-9-(3-bromophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1094693
9-(3-chlorophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3158473
(9S)-9-(4-propoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 7263181
9-(3-ethoxy-4-hydroxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3162323
6,7-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-quinolin-2-one
CID 2916903
methyl 6-methyl-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 625482
(8S)-8-phenyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1252620
8-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 2964928
8-(3-chloro-4-methoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 17285471

Frequently Asked Questions

What is the IUPAC name of 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 2972968) is 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1[N+](=O)[O-].
What is the InChIKey of 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is QTRPMMFYDUSLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-2-3-11(6-15(10)20(22)23)12-8-18(21)19-14-9-17-16(7-13(12)14)24-4-5-25-17/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,19,21).
What are the key properties of 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 340.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methyl-3-nitrophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 2972968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).