3-benzylidene-6-nitro-2-benzofuran-1-one

C15H9NO4 — CID 4048700

IUPAC3-benzylidene-6-nitro-2-benzofuran-1-one
SMILESO=C1OC(=Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H9NO4/c17-15-13-9-11(16(18)19)6-7-12(13)14(20-15)8-10-4-2-1-3-5-10/h1-9H
InChIKeyRWEIQGLZAWVMHU-UHFFFAOYSA-N
MW267.24 g/mol
LogP3.26
Rot. Bonds2

About 3-benzylidene-6-nitro-2-benzofuran-1-one

3-benzylidene-6-nitro-2-benzofuran-1-one (PubChem CID 4048700) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-benzylidene-6-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-benzylidene-6-nitro-2-benzofuran-1-one
PubChem CID4048700
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name3-benzylidene-6-nitro-2-benzofuran-1-one
SMILESO=C1OC(=Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H9NO4/c17-15-13-9-11(16(18)19)6-7-12(13)14(20-15)8-10-4-2-1-3-5-10/h1-9H
InChIKeyRWEIQGLZAWVMHU-UHFFFAOYSA-N
XLogP3.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-Nitrophthalic acid anhydride
CID 230976
1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester
CID 69119
3-Nitrophthalic anhydride
CID 21631
7-Nitroisobenzofuran-1(3H)-one
CID 848528
Benzyl alcohol, p-nitro-, benzoate
CID 97533
6-Aminophthalide
CID 93631
6-Nitrophthalide
CID 223584
Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-nitrobenzoate
CID 420884
3-(2-Bromoethoxy)-7-nitro-1H-2-benzopyran-1-one
CID 44576370
3-(3-Bromopropoxy)-7-nitro-1H-2-benzopyran-1-one
CID 44576371
Phenylmethyl 4-nitrobenzoate
CID 84647
Methyl 2-methyl-3-nitrobenzoate
CID 601165

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-6-nitro-2-benzofuran-1-one?
The IUPAC name of 3-benzylidene-6-nitro-2-benzofuran-1-one (CID 4048700) is 3-benzylidene-6-nitro-2-benzofuran-1-one.
What is the SMILES notation for 3-benzylidene-6-nitro-2-benzofuran-1-one?
The canonical SMILES for 3-benzylidene-6-nitro-2-benzofuran-1-one is O=C1OC(=Cc2ccccc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-benzylidene-6-nitro-2-benzofuran-1-one?
The InChIKey is RWEIQGLZAWVMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c17-15-13-9-11(16(18)19)6-7-12(13)14(20-15)8-10-4-2-1-3-5-10/h1-9H.
What are the key properties of 3-benzylidene-6-nitro-2-benzofuran-1-one?
3-benzylidene-6-nitro-2-benzofuran-1-one has a molecular weight of 267.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-6-nitro-2-benzofuran-1-one is sourced from PubChem (CID 4048700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).