3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C14H12ClNO4 — CID 3369894

IUPAC3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)C([N+](=O)[O-])O2
InChIInChI=1S/C14H12ClNO4/c15-9-6-4-8(5-7-9)12-13-10(17)2-1-3-11(13)20-14(12)16(18)19/h4-7,12,14H,1-3H2
InChIKeyNVQZCTRBTYDZTK-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.06
Rot. Bonds2

About 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 3369894) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID3369894
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)C([N+](=O)[O-])O2
InChIInChI=1S/C14H12ClNO4/c15-9-6-4-8(5-7-9)12-13-10(17)2-1-3-11(13)20-14(12)16(18)19/h4-7,12,14H,1-3H2
InChIKeyNVQZCTRBTYDZTK-UHFFFAOYSA-N
XLogP3.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 3369894) is 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is O=C1CCCC2=C1C(c1ccc(Cl)cc1)C([N+](=O)[O-])O2.
What is the InChIKey of 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is NVQZCTRBTYDZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c15-9-6-4-8(5-7-9)12-13-10(17)2-1-3-11(13)20-14(12)16(18)19/h4-7,12,14H,1-3H2.
What are the key properties of 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 293.71 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 3369894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).