3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol

C20H16N2O5 — CID 171349862

IUPAC3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol
SMILESCOc1cc([N+](=O)[O-])ccc1/C=C/C(=N\O)c1cc2ccccc2cc1O
InChIInChI=1S/C20H16N2O5/c1-27-20-12-16(22(25)26)8-6-13(20)7-9-18(21-24)17-10-14-4-2-3-5-15(14)11-19(17)23/h2-12,23-24H,1H3/b9-7+,21-18+
InChIKeyZRLKDOHGYMDYKD-LBHABTCRSA-N
MW364.36 g/mol
LogP4.35
Rot. Bonds5

About 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol

3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol (PubChem CID 171349862) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol
PubChem CID171349862
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol
SMILESCOc1cc([N+](=O)[O-])ccc1/C=C/C(=N\O)c1cc2ccccc2cc1O
InChIInChI=1S/C20H16N2O5/c1-27-20-12-16(22(25)26)8-6-13(20)7-9-18(21-24)17-10-14-4-2-3-5-15(14)11-19(17)23/h2-12,23-24H,1H3/b9-7+,21-18+
InChIKeyZRLKDOHGYMDYKD-LBHABTCRSA-N
XLogP4.35
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol?
The IUPAC name of 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol (CID 171349862) is 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol.
What is the SMILES notation for 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol?
The canonical SMILES for 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol is COc1cc([N+](=O)[O-])ccc1/C=C/C(=N\O)c1cc2ccccc2cc1O.
What is the InChIKey of 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol?
The InChIKey is ZRLKDOHGYMDYKD-LBHABTCRSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-27-20-12-16(22(25)26)8-6-13(20)7-9-18(21-24)17-10-14-4-2-3-5-15(14)11-19(17)23/h2-12,23-24H,1H3/b9-7+,21-18+.
What are the key properties of 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol?
3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol has a molecular weight of 364.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-hydroxy-C-[(E)-2-(2-methoxy-4-nitrophenyl)ethenyl]carbonimidoyl]naphthalen-2-ol is sourced from PubChem (CID 171349862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).