ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate

C10H11ClN2O6 — CID 171866471

IUPACethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H11ClN2O6/c1-2-19-10(16)8(15)7(14)6-3-5(13(17)18)4-12-9(6)11/h3-4,7-8,14-15H,2H2,1H3
InChIKeyNFGSMFGPBTUPOQ-UHFFFAOYSA-N
MW290.66 g/mol
LogP0.60
Rot. Bonds5

About ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate

ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate (PubChem CID 171866471) has the molecular formula C10H11ClN2O6 and a molecular weight of 290.66 g/mol. Its IUPAC name is ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
PubChem CID171866471
Molecular FormulaC10H11ClN2O6
Molecular Weight290.66 g/mol
Exact Mass290.03
IUPAC Nameethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H11ClN2O6/c1-2-19-10(16)8(15)7(14)6-3-5(13(17)18)4-12-9(6)11/h3-4,7-8,14-15H,2H2,1H3
InChIKeyNFGSMFGPBTUPOQ-UHFFFAOYSA-N
XLogP0.60
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.66
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866820
ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867034
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
CID 171867064
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
S-[3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822306
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171866757
ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate (CID 171866471) is ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
The InChIKey is NFGSMFGPBTUPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O6/c1-2-19-10(16)8(15)7(14)6-3-5(13(17)18)4-12-9(6)11/h3-4,7-8,14-15H,2H2,1H3.
What are the key properties of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate has a molecular weight of 290.66 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).