2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid

C15H11ClO5 — CID 67913725

IUPAC2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)C1C=CC=CC1(Cl)C(=O)O
InChIInChI=1S/C15H11ClO5/c16-15(14(20)21)8-4-3-7-11(15)12(17)9-5-1-2-6-10(9)13(18)19/h1-8,11H,(H,18,19)(H,20,21)
InChIKeyYYBZMZCEXMGIRB-UHFFFAOYSA-N
MW306.70 g/mol
LogP2.37
Rot. Bonds4

About 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid

2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid (PubChem CID 67913725) has the molecular formula C15H11ClO5 and a molecular weight of 306.70 g/mol. Its IUPAC name is 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid
PubChem CID67913725
Molecular FormulaC15H11ClO5
Molecular Weight306.70 g/mol
Exact Mass306.03
IUPAC Name2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)C1C=CC=CC1(Cl)C(=O)O
InChIInChI=1S/C15H11ClO5/c16-15(14(20)21)8-4-3-7-11(15)12(17)9-5-1-2-6-10(9)13(18)19/h1-8,11H,(H,18,19)(H,20,21)
InChIKeyYYBZMZCEXMGIRB-UHFFFAOYSA-N
XLogP2.37
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

potassium;sodium;phthalic acid;dihydroxide
CID 69103190
3-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phthalic acid
CID 141377905
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
dichloropalladium;phthalic acid
CID 174947627
barium(2+);hydride;phthalic acid
CID 173000011
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
magnesium;phthalic acid;dichloride
CID 22501626
azane;phthalic acid;hydrochloride
CID 175440203

Frequently Asked Questions

What is the IUPAC name of 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid?
The IUPAC name of 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid (CID 67913725) is 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid?
The canonical SMILES for 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)C1C=CC=CC1(Cl)C(=O)O.
What is the InChIKey of 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid?
The InChIKey is YYBZMZCEXMGIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO5/c16-15(14(20)21)8-4-3-7-11(15)12(17)9-5-1-2-6-10(9)13(18)19/h1-8,11H,(H,18,19)(H,20,21).
What are the key properties of 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid?
2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid has a molecular weight of 306.70 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid is sourced from PubChem (CID 67913725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).