(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one

C12H12N2O4 — CID 1478401

IUPAC(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
SMILESCN(C)/C=C(\[C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c1-13(2)7-10(14(16)17)11-8-5-3-4-6-9(8)12(15)18-11/h3-7,11H,1-2H3/b10-7+/t11-/m1/s1
InChIKeyPTWVMEXWFIHWRA-PFEDMVJOSA-N
MW248.24 g/mol
LogP1.58
Rot. Bonds3

About (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one

(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one (PubChem CID 1478401) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
PubChem CID1478401
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
SMILESCN(C)/C=C(\[C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c1-13(2)7-10(14(16)17)11-8-5-3-4-6-9(8)12(15)18-11/h3-7,11H,1-2H3/b10-7+/t11-/m1/s1
InChIKeyPTWVMEXWFIHWRA-PFEDMVJOSA-N
XLogP1.58
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.58
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one (CID 1478401) is (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one is CN(C)/C=C(\[C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-].
What is the InChIKey of (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The InChIKey is PTWVMEXWFIHWRA-PFEDMVJOSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13(2)7-10(14(16)17)11-8-5-3-4-6-9(8)12(15)18-11/h3-7,11H,1-2H3/b10-7+/t11-/m1/s1.
What are the key properties of (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one has a molecular weight of 248.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 1478401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).