ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate

C9H10ClN3O4 — CID 142740113

IUPACethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O4/c1-2-17-7(14)5-12-6-3-4-11-9(10)8(6)13(15)16/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyHKYSAJLZQWRUQG-UHFFFAOYSA-N
MW259.65 g/mol
LogP1.62
Rot. Bonds5

About ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate

ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate (PubChem CID 142740113) has the molecular formula C9H10ClN3O4 and a molecular weight of 259.65 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
PubChem CID142740113
Molecular FormulaC9H10ClN3O4
Molecular Weight259.65 g/mol
Exact Mass259.04
IUPAC Nameethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O4/c1-2-17-7(14)5-12-6-3-4-11-9(10)8(6)13(15)16/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyHKYSAJLZQWRUQG-UHFFFAOYSA-N
XLogP1.62
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid
CID 87285994
2-chloro-N-(2-methoxyethyl)-3-nitropyridin-4-amine
CID 87404808
diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
CID 139679093
2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine
CID 178028899
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
CID 80899244
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
potassium (E)-1-(2-chloro-3-nitro-4-pyridinyl)-3-ethoxy-3-oxoprop-1-en-2-olate
CID 87899174
ethyl 2-[(2-chloropyrimidin-4-yl)amino]acetate
CID 62342073
ethyl 2-[[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-3-nitro-2-pyridinyl]amino]acetate
CID 142740107
ethyl 2-(2-chloro-5-methylanilino)acetate
CID 103768009
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate (CID 142740113) is ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate is CCOC(=O)CNc1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate?
The InChIKey is HKYSAJLZQWRUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O4/c1-2-17-7(14)5-12-6-3-4-11-9(10)8(6)13(15)16/h3-4H,2,5H2,1H3,(H,11,12).
What are the key properties of ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate?
ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate has a molecular weight of 259.65 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate is sourced from PubChem (CID 142740113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).