ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one

C36H30N6O10 — CID 87676792

IUPACethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1NOCc1ccccc1.O=c1c(-c2ccccc2)c(O)c2cc([N+](=O)[O-])cnc2n1OCc1ccccc1
InChIInChI=1S/C21H15N3O5.C15H15N3O5/c25-19-17-11-16(24(27)28)12-22-20(17)23(29-13-14-7-3-1-4-8-14)21(26)18(19)15-9-5-2-6-10-15;1-2-22-15(19)13-8-12(18(20)21)9-16-14(13)17-23-10-11-6-4-3-5-7-11/h1-12,25H,13H2;3-9H,2,10H2,1H3,(H,16,17)
InChIKeyHSFZSXXCXYKDRV-UHFFFAOYSA-N
MW706.67 g/mol
LogP6.02
Rot. Bonds12

About ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one

ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one (PubChem CID 87676792) has the molecular formula C36H30N6O10 and a molecular weight of 706.67 g/mol. Its IUPAC name is ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Nameethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one
PubChem CID87676792
Molecular FormulaC36H30N6O10
Molecular Weight706.67 g/mol
Exact Mass706.20
IUPAC Nameethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1NOCc1ccccc1.O=c1c(-c2ccccc2)c(O)c2cc([N+](=O)[O-])cnc2n1OCc1ccccc1
InChIInChI=1S/C21H15N3O5.C15H15N3O5/c25-19-17-11-16(24(27)28)12-22-20(17)23(29-13-14-7-3-1-4-8-14)21(26)18(19)15-9-5-2-6-10-15;1-2-22-15(19)13-8-12(18(20)21)9-16-14(13)17-23-10-11-6-4-3-5-7-11/h1-12,25H,13H2;3-9H,2,10H2,1H3,(H,16,17)
InChIKeyHSFZSXXCXYKDRV-UHFFFAOYSA-N
XLogP6.02
TPSA211.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one?
The IUPAC name of ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one (CID 87676792) is ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one.
What is the SMILES notation for ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one?
The canonical SMILES for ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one is CCOC(=O)c1cc([N+](=O)[O-])cnc1NOCc1ccccc1.O=c1c(-c2ccccc2)c(O)c2cc([N+](=O)[O-])cnc2n1OCc1ccccc1.
What is the InChIKey of ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one?
The InChIKey is HSFZSXXCXYKDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5.C15H15N3O5/c25-19-17-11-16(24(27)28)12-22-20(17)23(29-13-14-7-3-1-4-8-14)21(26)18(19)15-9-5-2-6-10-15;1-2-22-15(19)13-8-12(18(20)21)9-16-14(13)17-23-10-11-6-4-3-5-7-11/h1-12,25H,13H2;3-9H,2,10H2,1H3,(H,16,17).
What are the key properties of ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one?
ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one has a molecular weight of 706.67 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-2-(phenylmethoxyamino)pyridine-3-carboxylate;4-hydroxy-6-nitro-3-phenyl-1-phenylmethoxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 87676792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).