ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide

C21H24ClN5O8 — CID 160621974

IUPACethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide
SMILESCCOC(=O)C(=O)CNC(=O)c1cccnc1.CCOC(=O)C(=O)Cl.NNC(=O)c1cccnc1
InChIInChI=1S/C11H12N2O4.C6H7N3O.C4H5ClO3/c1-2-17-11(16)9(14)7-13-10(15)8-4-3-5-12-6-8;7-9-6(10)5-2-1-3-8-4-5;1-2-8-4(7)3(5)6/h3-6H,2,7H2,1H3,(H,13,15);1-4H,7H2,(H,9,10);2H2,1H3
InChIKeyRGUXZLDIGSCFDU-UHFFFAOYSA-N
MW509.90 g/mol
LogP-0.06
Rot. Bonds8

About ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide

ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide (PubChem CID 160621974) has the molecular formula C21H24ClN5O8 and a molecular weight of 509.90 g/mol. Its IUPAC name is ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide.

Molecular Properties

Compound Nameethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide
PubChem CID160621974
Molecular FormulaC21H24ClN5O8
Molecular Weight509.90 g/mol
Exact Mass509.13
IUPAC Nameethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide
SMILESCCOC(=O)C(=O)CNC(=O)c1cccnc1.CCOC(=O)C(=O)Cl.NNC(=O)c1cccnc1
InChIInChI=1S/C11H12N2O4.C6H7N3O.C4H5ClO3/c1-2-17-11(16)9(14)7-13-10(15)8-4-3-5-12-6-8;7-9-6(10)5-2-1-3-8-4-5;1-2-8-4(7)3(5)6/h3-6H,2,7H2,1H3,(H,13,15);1-4H,7H2,(H,9,10);2H2,1H3
InChIKeyRGUXZLDIGSCFDU-UHFFFAOYSA-N
XLogP-0.06
TPSA196.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydrazinyl-2-oxoethyl)pyridine-3-carboxamide
CID 39070404
(pyridine-3-carbonylamino)methyl butanoate
CID 138705851
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
N-[2-(4-methylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705464
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
CID 171414103
ethyl 1-[(pyridine-3-carbonylamino)methyl]piperidine-4-carboxylate
CID 3148499
pyridine-3-carbohydrazide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161305630
ethyl (E)-3-(pyridine-3-carbonylamino)prop-2-enoate
CID 102078444
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate
CID 117064219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide?
The IUPAC name of ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide (CID 160621974) is ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide.
What is the SMILES notation for ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide?
The canonical SMILES for ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide is CCOC(=O)C(=O)CNC(=O)c1cccnc1.CCOC(=O)C(=O)Cl.NNC(=O)c1cccnc1.
What is the InChIKey of ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide?
The InChIKey is RGUXZLDIGSCFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4.C6H7N3O.C4H5ClO3/c1-2-17-11(16)9(14)7-13-10(15)8-4-3-5-12-6-8;7-9-6(10)5-2-1-3-8-4-5;1-2-8-4(7)3(5)6/h3-6H,2,7H2,1H3,(H,13,15);1-4H,7H2,(H,9,10);2H2,1H3.
What are the key properties of ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide?
ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide has a molecular weight of 509.90 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-oxoacetate;ethyl 2-oxo-3-(pyridine-3-carbonylamino)propanoate;pyridine-3-carbohydrazide is sourced from PubChem (CID 160621974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).