(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate

C17H13NO5 — CID 4816211

IUPAC(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)Oc3cccc([N+](=O)[O-])c3)coc2c1
InChIInChI=1S/C17H13NO5/c1-11-5-6-15-12(10-22-16(15)7-11)8-17(19)23-14-4-2-3-13(9-14)18(20)21/h2-7,9-10H,8H2,1H3
InChIKeyWRSXNNJFSAZTHE-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.80
Rot. Bonds4

About (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate

(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 4816211) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID4816211
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)Oc3cccc([N+](=O)[O-])c3)coc2c1
InChIInChI=1S/C17H13NO5/c1-11-5-6-15-12(10-22-16(15)7-11)8-17(19)23-14-4-2-3-13(9-14)18(20)21/h2-7,9-10H,8H2,1H3
InChIKeyWRSXNNJFSAZTHE-UHFFFAOYSA-N
XLogP3.80
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethoxyphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 4816242
bis(3-nitrophenyl) hexanedioate
CID 139641795
(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18872439
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
N-methyl-2-(6-methyl-1-benzofuran-3-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 46399107
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525096
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
N'-[2-(3-fluorophenoxy)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
CID 4544204
(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18860472
3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86911953

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 4816211) is (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)Oc3cccc([N+](=O)[O-])c3)coc2c1.
What is the InChIKey of (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is WRSXNNJFSAZTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-11-5-6-15-12(10-22-16(15)7-11)8-17(19)23-14-4-2-3-13(9-14)18(20)21/h2-7,9-10H,8H2,1H3.
What are the key properties of (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate?
(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 311.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 4816211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).