methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate

C16H10Cl2N2O2 — CID 168932078

IUPACmethyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1cc2cnc(Cl)cc2c(Cl)n1
InChIInChI=1S/C16H10Cl2N2O2/c1-22-16(21)11-5-3-2-4-10(11)13-6-9-8-19-14(17)7-12(9)15(18)20-13/h2-8H,1H3
InChIKeyVGNIMCQEWQNNQK-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.39
Rot. Bonds2

About methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate

methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate (PubChem CID 168932078) has the molecular formula C16H10Cl2N2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate
PubChem CID168932078
Molecular FormulaC16H10Cl2N2O2
Molecular Weight333.17 g/mol
Exact Mass332.01
IUPAC Namemethyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1cc2cnc(Cl)cc2c(Cl)n1
InChIInChI=1S/C16H10Cl2N2O2/c1-22-16(21)11-5-3-2-4-10(11)13-6-9-8-19-14(17)7-12(9)15(18)20-13/h2-8H,1H3
InChIKeyVGNIMCQEWQNNQK-UHFFFAOYSA-N
XLogP4.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate?
The IUPAC name of methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate (CID 168932078) is methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate.
What is the SMILES notation for methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate?
The canonical SMILES for methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate is COC(=O)c1ccccc1-c1cc2cnc(Cl)cc2c(Cl)n1.
What is the InChIKey of methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate?
The InChIKey is VGNIMCQEWQNNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2/c1-22-16(21)11-5-3-2-4-10(11)13-6-9-8-19-14(17)7-12(9)15(18)20-13/h2-8H,1H3.
What are the key properties of methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate?
methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate has a molecular weight of 333.17 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,7-dichloro-2,6-naphthyridin-3-yl)benzoate is sourced from PubChem (CID 168932078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).