9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid

C13H5ClO5 — CID 54321987

IUPAC9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid
SMILESO=C1OC(=O)c2c1cc1c(C(=O)O)cccc1c2Cl
InChIInChI=1S/C13H5ClO5/c14-10-5-2-1-3-6(11(15)16)7(5)4-8-9(10)13(18)19-12(8)17/h1-4H,(H,15,16)
InChIKeySSHWPMLYVWLUFM-UHFFFAOYSA-N
MW276.63 g/mol
LogP2.50
Rot. Bonds1

About 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid

9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid (PubChem CID 54321987) has the molecular formula C13H5ClO5 and a molecular weight of 276.63 g/mol. Its IUPAC name is 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid
PubChem CID54321987
Molecular FormulaC13H5ClO5
Molecular Weight276.63 g/mol
Exact Mass275.98
IUPAC Name9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid
SMILESO=C1OC(=O)c2c1cc1c(C(=O)O)cccc1c2Cl
InChIInChI=1S/C13H5ClO5/c14-10-5-2-1-3-6(11(15)16)7(5)4-8-9(10)13(18)19-12(8)17/h1-4H,(H,15,16)
InChIKeySSHWPMLYVWLUFM-UHFFFAOYSA-N
XLogP2.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.63
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,6-dichlorobenzo[e][2]benzofuran-1,3-dione
CID 54057526
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
CID 87318965
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
4-(1,3-dioxo-2-benzofuran-4-carbonyl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 90809057
3-[[4-(2,3-dicarboxyphenoxy)-1,3-dioxo-2-benzofuran-5-yl]oxy]phthalic acid
CID 150944657
2-acetyl-4-(1,3-dioxo-2-benzofuran-4-yl)benzoic acid
CID 146758850
4-amino-3-chloronaphthalene-1,8-dicarboxylic acid
CID 142641737
6-chloronaphthalene-1-carboxylic acid
CID 13288328
5,7-dibromonaphthalene-1-carboxylic acid
CID 15169765
6-benzoyl-8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 87254169
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid?
The IUPAC name of 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid (CID 54321987) is 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid.
What is the SMILES notation for 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid?
The canonical SMILES for 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid is O=C1OC(=O)c2c1cc1c(C(=O)O)cccc1c2Cl.
What is the InChIKey of 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid?
The InChIKey is SSHWPMLYVWLUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClO5/c14-10-5-2-1-3-6(11(15)16)7(5)4-8-9(10)13(18)19-12(8)17/h1-4H,(H,15,16).
What are the key properties of 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid?
9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid has a molecular weight of 276.63 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,3-dioxobenzo[f][2]benzofuran-5-carboxylic acid is sourced from PubChem (CID 54321987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).