bis(propylideneamino) pyridine-2,3-dicarboxylate

C13H15N3O4 — CID 90890648

IUPACbis(propylideneamino) pyridine-2,3-dicarboxylate
SMILESCCC=NOC(=O)c1cccnc1C(=O)ON=CCC
InChIInChI=1S/C13H15N3O4/c1-3-7-15-19-12(17)10-6-5-9-14-11(10)13(18)20-16-8-4-2/h5-9H,3-4H2,1-2H3
InChIKeyVLDNLKJDINIIFA-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.19
Rot. Bonds6

About bis(propylideneamino) pyridine-2,3-dicarboxylate

bis(propylideneamino) pyridine-2,3-dicarboxylate (PubChem CID 90890648) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is bis(propylideneamino) pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(propylideneamino) pyridine-2,3-dicarboxylate
PubChem CID90890648
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namebis(propylideneamino) pyridine-2,3-dicarboxylate
SMILESCCC=NOC(=O)c1cccnc1C(=O)ON=CCC
InChIInChI=1S/C13H15N3O4/c1-3-7-15-19-12(17)10-6-5-9-14-11(10)13(18)20-16-8-4-2/h5-9H,3-4H2,1-2H3
InChIKeyVLDNLKJDINIIFA-UHFFFAOYSA-N
XLogP2.19
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) pyridine-2,3-dicarboxylate
CID 18947519
methyl 2-(3-oxopropanoyl)pyridine-3-carboxylate
CID 57318623
3-(1-aminoethylideneamino)oxycarbonylpyridine-2-carboxylic acid
CID 173047482
dipropan-2-yl pyridine-2,3-dicarboxylate
CID 14745930
bis(chloromethyl) pyridine-2,3-dicarboxylate
CID 139369418
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
2-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 20750066
ethyl 2-carbonazidoylpyridine-3-carboxylate
CID 12628625
methyl 2-(2-bromoacetyl)pyridine-3-carboxylate;hydrobromide
CID 173079683
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
pyridine-2,3-dicarboxylic acid
CID 1066
2-(ethoxycarbamoyl)pyridine-3-carboxylic acid
CID 64974014

Frequently Asked Questions

What is the IUPAC name of bis(propylideneamino) pyridine-2,3-dicarboxylate?
The IUPAC name of bis(propylideneamino) pyridine-2,3-dicarboxylate (CID 90890648) is bis(propylideneamino) pyridine-2,3-dicarboxylate.
What is the SMILES notation for bis(propylideneamino) pyridine-2,3-dicarboxylate?
The canonical SMILES for bis(propylideneamino) pyridine-2,3-dicarboxylate is CCC=NOC(=O)c1cccnc1C(=O)ON=CCC.
What is the InChIKey of bis(propylideneamino) pyridine-2,3-dicarboxylate?
The InChIKey is VLDNLKJDINIIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-7-15-19-12(17)10-6-5-9-14-11(10)13(18)20-16-8-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of bis(propylideneamino) pyridine-2,3-dicarboxylate?
bis(propylideneamino) pyridine-2,3-dicarboxylate has a molecular weight of 277.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propylideneamino) pyridine-2,3-dicarboxylate is sourced from PubChem (CID 90890648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).