4-chloro-7-nitro-2-benzofuran-1,3-dione

C8H2ClNO5 — CID 118197522

IUPAC4-chloro-7-nitro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c([N+](=O)[O-])ccc(Cl)c21
InChIInChI=1S/C8H2ClNO5/c9-3-1-2-4(10(13)14)6-5(3)7(11)15-8(6)12/h1-2H
InChIKeyIYYNQQNLPDEAGU-UHFFFAOYSA-N
MW227.56 g/mol
LogP1.56
Rot. Bonds1

About 4-chloro-7-nitro-2-benzofuran-1,3-dione

4-chloro-7-nitro-2-benzofuran-1,3-dione (PubChem CID 118197522) has the molecular formula C8H2ClNO5 and a molecular weight of 227.56 g/mol. Its IUPAC name is 4-chloro-7-nitro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-chloro-7-nitro-2-benzofuran-1,3-dione
PubChem CID118197522
Molecular FormulaC8H2ClNO5
Molecular Weight227.56 g/mol
Exact Mass226.96
IUPAC Name4-chloro-7-nitro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c([N+](=O)[O-])ccc(Cl)c21
InChIInChI=1S/C8H2ClNO5/c9-3-1-2-4(10(13)14)6-5(3)7(11)15-8(6)12/h1-2H
InChIKeyIYYNQQNLPDEAGU-UHFFFAOYSA-N
XLogP1.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.56
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 4-chloro-7-nitro-2-benzofuran-1,3-dione?
The IUPAC name of 4-chloro-7-nitro-2-benzofuran-1,3-dione (CID 118197522) is 4-chloro-7-nitro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-chloro-7-nitro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-chloro-7-nitro-2-benzofuran-1,3-dione is O=C1OC(=O)c2c([N+](=O)[O-])ccc(Cl)c21.
What is the InChIKey of 4-chloro-7-nitro-2-benzofuran-1,3-dione?
The InChIKey is IYYNQQNLPDEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClNO5/c9-3-1-2-4(10(13)14)6-5(3)7(11)15-8(6)12/h1-2H.
What are the key properties of 4-chloro-7-nitro-2-benzofuran-1,3-dione?
4-chloro-7-nitro-2-benzofuran-1,3-dione has a molecular weight of 227.56 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitro-2-benzofuran-1,3-dione is sourced from PubChem (CID 118197522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).