(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone

C16H11NO5 — CID 54199462

IUPAC(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
SMILESCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C16H11NO5/c1-9-15(16(19)10-2-5-12(18)6-3-10)13-8-11(17(20)21)4-7-14(13)22-9/h2-8,18H,1H3
InChIKeyPOEQLCUBRRRNQG-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.59
Rot. Bonds3

About (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone

(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone (PubChem CID 54199462) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
PubChem CID54199462
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
SMILESCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C16H11NO5/c1-9-15(16(19)10-2-5-12(18)6-3-10)13-8-11(17(20)21)4-7-14(13)22-9/h2-8,18H,1H3
InChIKeyPOEQLCUBRRRNQG-UHFFFAOYSA-N
XLogP3.59
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.59
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

methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 877207
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
CID 918876
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
CID 155927268
[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone
CID 12070506
[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
CID 71656411
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
CID 155927390
4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile
CID 135057804
[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
CID 19754380

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone?
The IUPAC name of (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone (CID 54199462) is (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone?
The canonical SMILES for (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone is Cc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone?
The InChIKey is POEQLCUBRRRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-9-15(16(19)10-2-5-12(18)6-3-10)13-8-11(17(20)21)4-7-14(13)22-9/h2-8,18H,1H3.
What are the key properties of (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone?
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone has a molecular weight of 297.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 54199462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).