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

C16H16ClNO4 — CID 3714889

IUPAC3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC([N+](=O)[O-])C2c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4/c1-16(2)7-11(19)14-12(8-16)22-15(18(20)21)13(14)9-3-5-10(17)6-4-9/h3-6,13,15H,7-8H2,1-2H3
InChIKeyHEOJEQUCZJLCTH-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.70
Rot. Bonds2

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

3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 3714889) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID3714889
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC([N+](=O)[O-])C2c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4/c1-16(2)7-11(19)14-12(8-16)22-15(18(20)21)13(14)9-3-5-10(17)6-4-9/h3-6,13,15H,7-8H2,1-2H3
InChIKeyHEOJEQUCZJLCTH-UHFFFAOYSA-N
XLogP3.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.70
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)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 3714889) is 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OC([N+](=O)[O-])C2c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is HEOJEQUCZJLCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-16(2)7-11(19)14-12(8-16)22-15(18(20)21)13(14)9-3-5-10(17)6-4-9/h3-6,13,15H,7-8H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 321.76 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 3714889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).