3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one

C15H13NO3 — CID 43826879

IUPAC3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one
SMILESCc1cc(O)ccc1NC1OC(=O)c2ccccc21
InChIInChI=1S/C15H13NO3/c1-9-8-10(17)6-7-13(9)16-14-11-4-2-3-5-12(11)15(18)19-14/h2-8,14,16-17H,1H3
InChIKeyCWONBBRCSIXFAQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.98
Rot. Bonds2

About 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one

3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one (PubChem CID 43826879) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one
PubChem CID43826879
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one
SMILESCc1cc(O)ccc1NC1OC(=O)c2ccccc21
InChIInChI=1S/C15H13NO3/c1-9-8-10(17)6-7-13(9)16-14-11-4-2-3-5-12(11)15(18)19-14/h2-8,14,16-17H,1H3
InChIKeyCWONBBRCSIXFAQ-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Isobenzofuran-1(3H)-one, 3-(4-methylphenylamino)-
CID 583657
1(3H)-Isobenzofuranone, 3-((2-(2-(4-(4-methoxyphenyl)-1-piperazinyl)ethyl)phenyl)amino)-
CID 3021702
Methyl 2-[(3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzoate
CID 646283
2-(3-Oxo-1,3-dihydro-isobenzofuran-1-ylamino)-benzoic acid ethyl ester
CID 654852
3-(4-Methoxyanilino)-3-phenyl-2-benzofuran-1-one
CID 2844883
3-(4-Trifluoromethoxy-phenylamino)-3H-isobenzofuran-1-one
CID 5024183
3-anilino-3H-2-benzofuran-1-one
CID 2864713
3-(4-Fluoro-phenylamino)-3H-isobenzofuran-1-one
CID 583967
3-{[2-(trifluoromethyl)phenyl]amino}-2-benzofuran-1(3H)-one
CID 3152805
3-((5-fluoro-2-methylphenyl)amino)isobenzofuran-1(3H)-one
CID 3152830
2-Hydroxy-5-(3-hydroxy-benzylamino)-benzoic acid methyl ester
CID 10084671
3-((4-methoxyphenyl)amino)isobenzofuran-1(3H)-one
CID 3152813

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one (CID 43826879) is 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one is Cc1cc(O)ccc1NC1OC(=O)c2ccccc21.
What is the InChIKey of 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one?
The InChIKey is CWONBBRCSIXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-9-8-10(17)6-7-13(9)16-14-11-4-2-3-5-12(11)15(18)19-14/h2-8,14,16-17H,1H3.
What are the key properties of 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one?
3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one has a molecular weight of 255.27 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 43826879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).