(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one

C17H16N2O4 — CID 122378979

IUPAC(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
SMILESCOc1ccc([C@H]2Nc3c(C)cccc3C(=O)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4/c1-10-4-3-5-13-14(10)18-15(16(17(13)20)19(21)22)11-6-8-12(23-2)9-7-11/h3-9,15-16,18H,1-2H3/t15-,16-/m1/s1
InChIKeyZQUNIOGYVGZIHK-HZPDHXFCSA-N
MW312.33 g/mol
LogP3.00
Rot. Bonds3

About (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one

(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one (PubChem CID 122378979) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
PubChem CID122378979
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
SMILESCOc1ccc([C@H]2Nc3c(C)cccc3C(=O)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O4/c1-10-4-3-5-13-14(10)18-15(16(17(13)20)19(21)22)11-6-8-12(23-2)9-7-11/h3-9,15-16,18H,1-2H3/t15-,16-/m1/s1
InChIKeyZQUNIOGYVGZIHK-HZPDHXFCSA-N
XLogP3.00
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.00
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'}

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Related Compounds

(2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
CID 122378983
(4S)-4-(4-methoxyphenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7222400
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
(2S,3S,4R)-4-(4-methoxyphenyl)-3-methyl-8-nitro-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 73349177
2-(4-methoxyphenyl)-7-methyl-2,3-dihydro-1H-indole
CID 3552722
(3S,4S)-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 11171849
3-amino-4-(4-methoxyphenyl)azetidin-2-one
CID 82402822
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
3-(4-methoxyphenyl)imino-7-methyl-1H-indol-2-one
CID 135449508
4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17236283
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
(4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215686

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
The IUPAC name of (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one (CID 122378979) is (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one.
What is the SMILES notation for (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
The canonical SMILES for (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one is COc1ccc([C@H]2Nc3c(C)cccc3C(=O)[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
The InChIKey is ZQUNIOGYVGZIHK-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10-4-3-5-13-14(10)18-15(16(17(13)20)19(21)22)11-6-8-12(23-2)9-7-11/h3-9,15-16,18H,1-2H3/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one has a molecular weight of 312.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one is sourced from PubChem (CID 122378979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).