4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid

C7H3ClO4 — CID 70018462

IUPAC4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(Cl)=CC1=O
InChIInChI=1S/C7H3ClO4/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
InChIKeyNLWSBMWDCPNHPL-UHFFFAOYSA-N
MW186.55 g/mol
LogP0.27
Rot. Bonds1

About 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid

4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 70018462) has the molecular formula C7H3ClO4 and a molecular weight of 186.55 g/mol. Its IUPAC name is 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID70018462
Molecular FormulaC7H3ClO4
Molecular Weight186.55 g/mol
Exact Mass185.97
IUPAC Name4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(Cl)=CC1=O
InChIInChI=1S/C7H3ClO4/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
InChIKeyNLWSBMWDCPNHPL-UHFFFAOYSA-N
XLogP0.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.55
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid (CID 70018462) is 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid is O=C(O)C1=CC(=O)C(Cl)=CC1=O.
What is the InChIKey of 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is NLWSBMWDCPNHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClO4/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12).
What are the key properties of 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid?
4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 186.55 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 70018462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).