5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid

C20H14ClN3O2 — CID 50941396

IUPAC5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2/c1-11-7-16-17-10-22-6-5-14(17)19(23-13-4-2-3-12(21)8-13)24-18(16)9-15(11)20(25)26/h2-10H,1H3,(H,23,24)(H,25,26)
InChIKeyQYCAXPZBXKEFNF-UHFFFAOYSA-N
MW363.80 g/mol
LogP5.19
Rot. Bonds3

About 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid

5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 50941396) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID50941396
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Name5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2/c1-11-7-16-17-10-22-6-5-14(17)19(23-13-4-2-3-12(21)8-13)24-18(16)9-15(11)20(25)26/h2-10H,1H3,(H,23,24)(H,25,26)
InChIKeyQYCAXPZBXKEFNF-UHFFFAOYSA-N
XLogP5.19
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid (CID 50941396) is 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid is Cc1cc2c(cc1C(=O)O)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is QYCAXPZBXKEFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-11-7-16-17-10-22-6-5-14(17)19(23-13-4-2-3-12(21)8-13)24-18(16)9-15(11)20(25)26/h2-10H,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 50941396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).