ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate

C10H12ClN3O6 — CID 171866820

IUPACethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])c(N)nc1Cl
InChIInChI=1S/C10H12ClN3O6/c1-2-20-10(17)7(16)6(15)4-3-5(14(18)19)9(12)13-8(4)11/h3,6-7,15-16H,2H2,1H3,(H2,12,13)
InChIKeyNRUFGKLZLCJCGW-UHFFFAOYSA-N
MW305.67 g/mol
LogP0.18
Rot. Bonds5

About ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate

ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate (PubChem CID 171866820) has the molecular formula C10H12ClN3O6 and a molecular weight of 305.67 g/mol. Its IUPAC name is ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
PubChem CID171866820
Molecular FormulaC10H12ClN3O6
Molecular Weight305.67 g/mol
Exact Mass305.04
IUPAC Nameethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])c(N)nc1Cl
InChIInChI=1S/C10H12ClN3O6/c1-2-20-10(17)7(16)6(15)4-3-5(14(18)19)9(12)13-8(4)11/h3,6-7,15-16H,2H2,1H3,(H2,12,13)
InChIKeyNRUFGKLZLCJCGW-UHFFFAOYSA-N
XLogP0.18
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901686
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
6-chloro-5-(difluoromethyl)-3-nitropyridin-2-amine
CID 119012355
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate (CID 171866820) is ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])c(N)nc1Cl.
What is the InChIKey of ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
The InChIKey is NRUFGKLZLCJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O6/c1-2-20-10(17)7(16)6(15)4-3-5(14(18)19)9(12)13-8(4)11/h3,6-7,15-16H,2H2,1H3,(H2,12,13).
What are the key properties of ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate?
ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate has a molecular weight of 305.67 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).