6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid

C20H16N2O4 — CID 162527363

IUPAC6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESC=CC(=O)Nc1c(OC)ccc2ccc(-c3cccc(C(=O)O)n3)cc12
InChIInChI=1S/C20H16N2O4/c1-3-18(23)22-19-14-11-13(8-7-12(14)9-10-17(19)26-2)15-5-4-6-16(21-15)20(24)25/h3-11H,1H2,2H3,(H,22,23)(H,24,25)
InChIKeyDNGUIMYYNQOLPS-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.73
Rot. Bonds5

About 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid

6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 162527363) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid
PubChem CID162527363
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESC=CC(=O)Nc1c(OC)ccc2ccc(-c3cccc(C(=O)O)n3)cc12
InChIInChI=1S/C20H16N2O4/c1-3-18(23)22-19-14-11-13(8-7-12(14)9-10-17(19)26-2)15-5-4-6-16(21-15)20(24)25/h3-11H,1H2,2H3,(H,22,23)(H,24,25)
InChIKeyDNGUIMYYNQOLPS-UHFFFAOYSA-N
XLogP3.73
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid (CID 162527363) is 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid is C=CC(=O)Nc1c(OC)ccc2ccc(-c3cccc(C(=O)O)n3)cc12.
What is the InChIKey of 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid?
The InChIKey is DNGUIMYYNQOLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-3-18(23)22-19-14-11-13(8-7-12(14)9-10-17(19)26-2)15-5-4-6-16(21-15)20(24)25/h3-11H,1H2,2H3,(H,22,23)(H,24,25).
What are the key properties of 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid?
6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-methoxy-8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162527363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).