methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate

C13H10ClN3O4 — CID 2746927

IUPACmethyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c1-21-13(18)8-6-11(17(19)20)12(15-7-8)16-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,15,16)
InChIKeyQBFDOFIKLDNRNS-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.17
Rot. Bonds4

About methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate

methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate (PubChem CID 2746927) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate
PubChem CID2746927
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Namemethyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O4/c1-21-13(18)8-6-11(17(19)20)12(15-7-8)16-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,15,16)
InChIKeyQBFDOFIKLDNRNS-UHFFFAOYSA-N
XLogP3.17
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.17
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 methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate (CID 2746927) is methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate?
The InChIKey is QBFDOFIKLDNRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c1-21-13(18)8-6-11(17(19)20)12(15-7-8)16-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,15,16).
What are the key properties of methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate?
methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate has a molecular weight of 307.69 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chloroanilino)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 2746927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).