4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione

C19H15NO6 — CID 102395758

IUPAC4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)C(C(C[N+](=O)[O-])c1ccccc1)=C2O
InChIInChI=1S/C19H15NO6/c1-26-12-7-8-13-14(9-12)18(22)19(23)16(17(13)21)15(10-20(24)25)11-5-3-2-4-6-11/h2-9,15,21H,10H2,1H3
InChIKeyNWEMCCFVRNUVGF-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.79
Rot. Bonds5

About 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione

4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione (PubChem CID 102395758) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
PubChem CID102395758
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)C(C(C[N+](=O)[O-])c1ccccc1)=C2O
InChIInChI=1S/C19H15NO6/c1-26-12-7-8-13-14(9-12)18(22)19(23)16(17(13)21)15(10-20(24)25)11-5-3-2-4-6-11/h2-9,15,21H,10H2,1H3
InChIKeyNWEMCCFVRNUVGF-UHFFFAOYSA-N
XLogP2.79
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
CID 102395757
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
CID 135411073
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
(2-nitro-1-phenylethyl)benzene
CID 11521460
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
CID 54682627
3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one
CID 131872991
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione (CID 102395758) is 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione is COc1ccc2c(c1)C(=O)C(=O)C(C(C[N+](=O)[O-])c1ccccc1)=C2O.
What is the InChIKey of 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione?
The InChIKey is NWEMCCFVRNUVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-26-12-7-8-13-14(9-12)18(22)19(23)16(17(13)21)15(10-20(24)25)11-5-3-2-4-6-11/h2-9,15,21H,10H2,1H3.
What are the key properties of 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione?
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione has a molecular weight of 353.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione is sourced from PubChem (CID 102395758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).