(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone

C15H13NO5 — CID 21458993

IUPAC(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2ccccc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13NO5/c1-9-5-3-4-6-11(9)14(17)10-7-12(16(19)20)15(18)13(8-10)21-2/h3-8,18H,1-2H3
InChIKeyWIGFQQITGOLZAW-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.85
Rot. Bonds4

About (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone

(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone (PubChem CID 21458993) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
PubChem CID21458993
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
SMILESCOc1cc(C(=O)c2ccccc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H13NO5/c1-9-5-3-4-6-11(9)14(17)10-7-12(16(19)20)15(18)13(8-10)21-2/h3-8,18H,1-2H3
InChIKeyWIGFQQITGOLZAW-UHFFFAOYSA-N
XLogP2.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
[4-hydroxy-3-(methoxymethoxy)-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10593813
(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
CID 159253921
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
CID 158639636
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
[3-[(2,6-dichlorophenyl)methoxy]-4-hydroxy-5-nitrophenyl]-(2-nitrophenyl)methanone
CID 10790249
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
CID 21458955

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone?
The IUPAC name of (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone (CID 21458993) is (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone.
What is the SMILES notation for (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone?
The canonical SMILES for (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone is COc1cc(C(=O)c2ccccc2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone?
The InChIKey is WIGFQQITGOLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-9-5-3-4-6-11(9)14(17)10-7-12(16(19)20)15(18)13(8-10)21-2/h3-8,18H,1-2H3.
What are the key properties of (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone?
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone has a molecular weight of 287.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone is sourced from PubChem (CID 21458993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).