4,5-diethylpyridine-2,3-dicarboxylate

C11H11NO4-2 — CID 172987071

IUPAC4,5-diethylpyridine-2,3-dicarboxylate
SMILESCCc1cnc(C(=O)[O-])c(C(=O)[O-])c1CC
InChIInChI=1S/C11H13NO4/c1-3-6-5-12-9(11(15)16)8(10(13)14)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyBAGHGSOKOFAVBL-UHFFFAOYSA-L
MW221.21 g/mol
LogP-1.07
Rot. Bonds4

About 4,5-diethylpyridine-2,3-dicarboxylate

4,5-diethylpyridine-2,3-dicarboxylate (PubChem CID 172987071) has the molecular formula C11H11NO4-2 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4,5-diethylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Name4,5-diethylpyridine-2,3-dicarboxylate
PubChem CID172987071
Molecular FormulaC11H11NO4-2
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4,5-diethylpyridine-2,3-dicarboxylate
SMILESCCc1cnc(C(=O)[O-])c(C(=O)[O-])c1CC
InChIInChI=1S/C11H13NO4/c1-3-6-5-12-9(11(15)16)8(10(13)14)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyBAGHGSOKOFAVBL-UHFFFAOYSA-L
XLogP-1.07
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Quinolinic Acid
CID 1066
5-Ethylquinolinic acid
CID 113606
Npc323084
CID 5460301
2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester
CID 11745869
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
2,3-Pyridinedicarboxylic acid, 5-methyl-
CID 14425308
5-Ethylpicolinic acid
CID 120375
2-Methyl 2,3-pyridinedicarboxylate
CID 98626
3-Pyridinemethanaminium, 5,6-bis(methoxycarbonyl)-N,N,N-trimethyl-, bromide (1:1)
CID 87397956
4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic Acid
CID 893698
Fusarate
CID 1549029

Frequently Asked Questions

What is the IUPAC name of 4,5-diethylpyridine-2,3-dicarboxylate?
The IUPAC name of 4,5-diethylpyridine-2,3-dicarboxylate (CID 172987071) is 4,5-diethylpyridine-2,3-dicarboxylate.
What is the SMILES notation for 4,5-diethylpyridine-2,3-dicarboxylate?
The canonical SMILES for 4,5-diethylpyridine-2,3-dicarboxylate is CCc1cnc(C(=O)[O-])c(C(=O)[O-])c1CC.
What is the InChIKey of 4,5-diethylpyridine-2,3-dicarboxylate?
The InChIKey is BAGHGSOKOFAVBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H13NO4/c1-3-6-5-12-9(11(15)16)8(10(13)14)7(6)4-2/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 4,5-diethylpyridine-2,3-dicarboxylate?
4,5-diethylpyridine-2,3-dicarboxylate has a molecular weight of 221.21 g/mol, XLogP of -1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 172987071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).