methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate

C15H13ClN2O3 — CID 14677650

IUPACmethyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C(=O)CCl)c1ccccc1
InChIInChI=1S/C15H13ClN2O3/c1-21-15(20)12-8-5-9-17-14(12)18(13(19)10-16)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyVXGBXGIOJWNRBB-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate

methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate (PubChem CID 14677650) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate
PubChem CID14677650
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Namemethyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C(=O)CCl)c1ccccc1
InChIInChI=1S/C15H13ClN2O3/c1-21-15(20)12-8-5-9-17-14(12)18(13(19)10-16)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyVXGBXGIOJWNRBB-UHFFFAOYSA-N
XLogP2.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate (CID 14677650) is methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate is COC(=O)c1cccnc1N(C(=O)CCl)c1ccccc1.
What is the InChIKey of methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate?
The InChIKey is VXGBXGIOJWNRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-21-15(20)12-8-5-9-17-14(12)18(13(19)10-16)11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate?
methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate is sourced from PubChem (CID 14677650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).