(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid

C14H16N2O6 — CID 7598483

IUPAC(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
SMILESCCN1c2ccc([N+](=O)[O-])cc2CC(C(=O)O)(C(=O)O)[C@H]1C
InChIInChI=1S/C14H16N2O6/c1-3-15-8(2)14(12(17)18,13(19)20)7-9-6-10(16(21)22)4-5-11(9)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyORHJVZANKSCEIV-MRVPVSSYSA-N
MW308.29 g/mol
LogP1.52
Rot. Bonds4

About (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid

(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid (PubChem CID 7598483) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
PubChem CID7598483
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
SMILESCCN1c2ccc([N+](=O)[O-])cc2CC(C(=O)O)(C(=O)O)[C@H]1C
InChIInChI=1S/C14H16N2O6/c1-3-15-8(2)14(12(17)18,13(19)20)7-9-6-10(16(21)22)4-5-11(9)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyORHJVZANKSCEIV-MRVPVSSYSA-N
XLogP1.52
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
CID 7598489
(2'R)-1'-ethyl-2,2-dimethyl-6'-nitro-2'-phenylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
CID 7660261
(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide
CID 7647555
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4891049
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)acetamide
CID 56504124
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
1,2-diethyl-6-nitro-2H-indol-3-one
CID 174530305
1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 5295338
(2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 7298508

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid?
The IUPAC name of (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid (CID 7598483) is (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid.
What is the SMILES notation for (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid?
The canonical SMILES for (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid is CCN1c2ccc([N+](=O)[O-])cc2CC(C(=O)O)(C(=O)O)[C@H]1C.
What is the InChIKey of (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid?
The InChIKey is ORHJVZANKSCEIV-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-3-15-8(2)14(12(17)18,13(19)20)7-9-6-10(16(21)22)4-5-11(9)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20)/t8-/m1/s1.
What are the key properties of (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid?
(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid is sourced from PubChem (CID 7598483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).