3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one

C15H11NO5 — CID 71322707

IUPAC3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(O)OC(=O)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO5/c1-9-6-7-10(8-13(9)16(19)20)15(18)12-5-3-2-4-11(12)14(17)21-15/h2-8,18H,1H3
InChIKeyOKOXHMZCTJNIGV-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.27
Rot. Bonds2

About 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one

3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one (PubChem CID 71322707) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one
PubChem CID71322707
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(O)OC(=O)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO5/c1-9-6-7-10(8-13(9)16(19)20)15(18)12-5-3-2-4-11(12)14(17)21-15/h2-8,18H,1H3
InChIKeyOKOXHMZCTJNIGV-UHFFFAOYSA-N
XLogP2.27
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.27
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

3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
3,3-dinitro-2-benzofuran-1-one
CID 174737679
(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
CID 787557
3-hydroxy-3-pyridin-2-yl-2-benzofuran-1-one
CID 14915521
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
CID 174889840
4-methyl-3-nitrophenol
CID 16271
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
1,4-dimethyl-2-nitrobenzene
CID 20849377
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one (CID 71322707) is 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one is Cc1ccc(C2(O)OC(=O)c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one?
The InChIKey is OKOXHMZCTJNIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-9-6-7-10(8-13(9)16(19)20)15(18)12-5-3-2-4-11(12)14(17)21-15/h2-8,18H,1H3.
What are the key properties of 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one?
3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one has a molecular weight of 285.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-benzofuran-1-one is sourced from PubChem (CID 71322707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).