ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate

C17H16ClN3O5 — CID 18329985

IUPACethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(-c2ccc(NC(C)=O)c([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C17H16ClN3O5/c1-4-26-17(23)12-8-19-9(2)15(16(12)18)11-5-6-13(20-10(3)22)14(7-11)21(24)25/h5-8H,4H2,1-3H3,(H,20,22)
InChIKeyVUPBHSRMUJMILA-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.75
Rot. Bonds5

About ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate

ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate (PubChem CID 18329985) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate
PubChem CID18329985
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Nameethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(-c2ccc(NC(C)=O)c([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C17H16ClN3O5/c1-4-26-17(23)12-8-19-9(2)15(16(12)18)11-5-6-13(20-10(3)22)14(7-11)21(24)25/h5-8H,4H2,1-3H3,(H,20,22)
InChIKeyVUPBHSRMUJMILA-UHFFFAOYSA-N
XLogP3.75
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate (CID 18329985) is ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate is CCOC(=O)c1cnc(C)c(-c2ccc(NC(C)=O)c([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate?
The InChIKey is VUPBHSRMUJMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-4-26-17(23)12-8-19-9(2)15(16(12)18)11-5-6-13(20-10(3)22)14(7-11)21(24)25/h5-8H,4H2,1-3H3,(H,20,22).
What are the key properties of ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate?
ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate has a molecular weight of 377.78 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-acetamido-3-nitrophenyl)-4-chloro-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 18329985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).