1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate

C48H38ClN9O14 — CID 159471809

About 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate

1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate (PubChem CID 159471809) has the molecular formula C48H38ClN9O14 and a molecular weight of 1000.33 g/mol. Its IUPAC name is 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate.

Molecular Properties

• Compound Name: 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate
• PubChem CID: 159471809
• Molecular Formula: C48H38ClN9O14
• Molecular Weight: 1000.33 g/mol
• Exact Mass: 999.22
• IUPAC Name: 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate
• SMILES: CCOC(=O)C[N+](=O)[O-].O=c1c([N+](=O)[O-])c(Cl)c2cccnc2n1Cc1ccccc1.O=c1c([N+](=O)[O-])c(O)c2cccnc2n1Cc1ccccc1.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
• InChI: InChI=1S/C15H10ClN3O3.C15H11N3O4.C14H10N2O3.C4H7NO4/c16-12-11-7-4-8-17-14(11)18(15(20)13(12)19(21)22)9-10-5-2-1-3-6-10;19-13-11-7-4-8-16-14(11)17(15(20)12(13)18(21)22)9-10-5-2-1-3-6-10;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-2-9-4(6)3-5(7)8/h1-8H,9H2;1-8,19H,9H2;1-8H,9H2;2-3H2,1H3
• InChIKey: LVXBMDYMQCCTDK-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 310.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.33
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate?

The IUPAC name of 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate (CID 159471809) is 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate.

What is the SMILES notation for 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate?

The canonical SMILES for 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate is CCOC(=O)C[N+](=O)[O-].O=c1c([N+](=O)[O-])c(Cl)c2cccnc2n1Cc1ccccc1.O=c1c([N+](=O)[O-])c(O)c2cccnc2n1Cc1ccccc1.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12.

What is the InChIKey of 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate?

The InChIKey is LVXBMDYMQCCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3.C15H11N3O4.C14H10N2O3.C4H7NO4/c16-12-11-7-4-8-17-14(11)18(15(20)13(12)19(21)22)9-10-5-2-1-3-6-10;19-13-11-7-4-8-16-14(11)17(15(20)12(13)18(21)22)9-10-5-2-1-3-6-10;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-2-9-4(6)3-5(7)8/h1-8H,9H2;1-8,19H,9H2;1-8H,9H2;2-3H2,1H3.

What are the key properties of 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate?

1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate has a molecular weight of 1000.33 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate is sourced from PubChem (CID 159471809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).