4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione

C19H15NO6 — CID 102395757

IUPAC4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
SMILESCOc1ccccc1C(C[N+](=O)[O-])C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H15NO6/c1-26-15-9-5-4-6-11(15)14(10-20(24)25)16-17(21)12-7-2-3-8-13(12)18(22)19(16)23/h2-9,14,21H,10H2,1H3
InChIKeyPRTIQAPPIYKBKE-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.79
Rot. Bonds5

About 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione

4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione (PubChem CID 102395757) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
PubChem CID102395757
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
SMILESCOc1ccccc1C(C[N+](=O)[O-])C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C19H15NO6/c1-26-15-9-5-4-6-11(15)14(10-20(24)25)16-17(21)12-7-2-3-8-13(12)18(22)19(16)23/h2-9,14,21H,10H2,1H3
InChIKeyPRTIQAPPIYKBKE-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-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
CID 71501349
3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
CID 67876140
3-[(1R)-1-(2-chlorophenyl)-3-oxobutyl]-4-hydroxynaphthalene-1,2-dione
CID 53391609
2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 135007248
2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 141237614
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
2-[3-(hydroxymethyl)-1-nitropentan-2-yl]-6-methoxyphenol
CID 53360978
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
2-(1-cyclohexyl-2-nitroethyl)-6-methoxyphenol
CID 71501343

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione (CID 102395757) is 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione is COc1ccccc1C(C[N+](=O)[O-])C1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione?
The InChIKey is PRTIQAPPIYKBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-26-15-9-5-4-6-11(15)14(10-20(24)25)16-17(21)12-7-2-3-8-13(12)18(22)19(16)23/h2-9,14,21H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione?
4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]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-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione is sourced from PubChem (CID 102395757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).