2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide

C16H15ClN2O3 — CID 154838309

IUPAC2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cc(Cl)[nH]c(=O)c3)ccc2O1
InChIInChI=1S/C16H15ClN2O3/c1-16(2)8-10-5-11(3-4-12(10)22-16)18-15(21)9-6-13(17)19-14(20)7-9/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyVGUABIJMTOPWQY-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.99
Rot. Bonds2

About 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide

2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide (PubChem CID 154838309) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide
PubChem CID154838309
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cc(Cl)[nH]c(=O)c3)ccc2O1
InChIInChI=1S/C16H15ClN2O3/c1-16(2)8-10-5-11(3-4-12(10)22-16)18-15(21)9-6-13(17)19-14(20)7-9/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyVGUABIJMTOPWQY-UHFFFAOYSA-N
XLogP2.99
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide (CID 154838309) is 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide is CC1(C)Cc2cc(NC(=O)c3cc(Cl)[nH]c(=O)c3)ccc2O1.
What is the InChIKey of 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide?
The InChIKey is VGUABIJMTOPWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-16(2)8-10-5-11(3-4-12(10)22-16)18-15(21)9-6-13(17)19-14(20)7-9/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide?
2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide has a molecular weight of 318.76 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-1H-pyridine-4-carboxamide is sourced from PubChem (CID 154838309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).