ethyl 2-chloro-5-nitropyridine-4-carboxylate

C8H7ClN2O4 — CID 66545108

IUPACethyl 2-chloro-5-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-3-7(9)10-4-6(5)11(13)14/h3-4H,2H2,1H3
InChIKeyVXTKSUGJWMHWKD-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.82
Rot. Bonds3

About ethyl 2-chloro-5-nitropyridine-4-carboxylate

ethyl 2-chloro-5-nitropyridine-4-carboxylate (PubChem CID 66545108) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is ethyl 2-chloro-5-nitropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-nitropyridine-4-carboxylate
PubChem CID66545108
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Nameethyl 2-chloro-5-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-3-7(9)10-4-6(5)11(13)14/h3-4H,2H2,1H3
InChIKeyVXTKSUGJWMHWKD-UHFFFAOYSA-N
XLogP1.82
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-nitropyridine-4-carboxylate?
The IUPAC name of ethyl 2-chloro-5-nitropyridine-4-carboxylate (CID 66545108) is ethyl 2-chloro-5-nitropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-nitropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-nitropyridine-4-carboxylate is CCOC(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-chloro-5-nitropyridine-4-carboxylate?
The InChIKey is VXTKSUGJWMHWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-3-7(9)10-4-6(5)11(13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloro-5-nitropyridine-4-carboxylate?
ethyl 2-chloro-5-nitropyridine-4-carboxylate has a molecular weight of 230.61 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-nitropyridine-4-carboxylate is sourced from PubChem (CID 66545108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).