5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride

C19H14ClN5O3 — CID 53493662

IUPAC5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride
SMILESNc1cc[n+](-c2nccc3c2cc([N+](=O)[O-])c(=O)n3-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C19H13N5O3.ClH/c20-13-7-10-22(11-8-13)18-15-12-17(24(26)27)19(25)23(16(15)6-9-21-18)14-4-2-1-3-5-14;/h1-12,20H;1H
InChIKeyPLYWGBLOVASAPY-UHFFFAOYSA-N
MW395.81 g/mol
LogP-0.84
Rot. Bonds3

About 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride

5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride (PubChem CID 53493662) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride.

Molecular Properties

Compound Name5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride
PubChem CID53493662
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Name5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride
SMILESNc1cc[n+](-c2nccc3c2cc([N+](=O)[O-])c(=O)n3-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C19H13N5O3.ClH/c20-13-7-10-22(11-8-13)18-15-12-17(24(26)27)19(25)23(16(15)6-9-21-18)14-4-2-1-3-5-14;/h1-12,20H;1H
InChIKeyPLYWGBLOVASAPY-UHFFFAOYSA-N
XLogP-0.84
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride?
The IUPAC name of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride (CID 53493662) is 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride.
What is the SMILES notation for 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride?
The canonical SMILES for 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride is Nc1cc[n+](-c2nccc3c2cc([N+](=O)[O-])c(=O)n3-c2ccccc2)cc1.[Cl-].
What is the InChIKey of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride?
The InChIKey is PLYWGBLOVASAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3.ClH/c20-13-7-10-22(11-8-13)18-15-12-17(24(26)27)19(25)23(16(15)6-9-21-18)14-4-2-1-3-5-14;/h1-12,20H;1H.
What are the key properties of 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride?
5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride has a molecular weight of 395.81 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopyridin-1-ium-1-yl)-3-nitro-1-phenyl-1,6-naphthyridin-2-one chloride is sourced from PubChem (CID 53493662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).