(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate

C12H10NO4- — CID 7020698

IUPAC(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
SMILESCCN1C(=O)[C@H](C(=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C12H11NO4/c1-2-13-8-6-4-3-5-7(8)10(14)9(11(13)15)12(16)17/h3-6,9H,2H2,1H3,(H,16,17)/p-1/t9-/m1/s1
InChIKeyUPBVPTNGSNMCQH-SECBINFHSA-M
MW232.21 g/mol
LogP-0.40
Rot. Bonds2

About (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate

(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate (PubChem CID 7020698) has the molecular formula C12H10NO4- and a molecular weight of 232.21 g/mol. Its IUPAC name is (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
PubChem CID7020698
Molecular FormulaC12H10NO4-
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
SMILESCCN1C(=O)[C@H](C(=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C12H11NO4/c1-2-13-8-6-4-3-5-7(8)10(14)9(11(13)15)12(16)17/h3-6,9H,2H2,1H3,(H,16,17)/p-1/t9-/m1/s1
InChIKeyUPBVPTNGSNMCQH-SECBINFHSA-M
XLogP-0.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1-butylquinoline-2,4-dione
CID 172882981
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
CID 10380244
(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
CID 835051
3-(2,2-dichloroacetyl)-1-methylquinoline-2,4-dione
CID 71331151
4-[(1-ethyl-2-oxoindol-3-ylidene)amino]benzamide
CID 23938505
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
1-ethyl-3-phenyliminoindol-2-one
CID 23936952
1-ethyl-2-methylidene-3,1-benzoxazin-4-one
CID 155236220
7-chloro-6-[(2,5-dimethylpyrrol-1-yl)amino]-1-ethyl-2,4-dioxoquinoline-3-carboxylic acid
CID 69081749
methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
CID 10400424
2-hydroxyisoindole-1,3-dione;propane
CID 143899638

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate?
The IUPAC name of (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate (CID 7020698) is (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate.
What is the SMILES notation for (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate?
The canonical SMILES for (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate is CCN1C(=O)[C@H](C(=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate?
The InChIKey is UPBVPTNGSNMCQH-SECBINFHSA-M. The full InChI is InChI=1S/C12H11NO4/c1-2-13-8-6-4-3-5-7(8)10(14)9(11(13)15)12(16)17/h3-6,9H,2H2,1H3,(H,16,17)/p-1/t9-/m1/s1.
What are the key properties of (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate?
(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate has a molecular weight of 232.21 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate is sourced from PubChem (CID 7020698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).