1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid

C8H7ClO8 — CID 158703393

IUPAC1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(Cl)(C(=O)O)C1C(=O)O
InChIInChI=1S/C8H7ClO8/c9-8(7(16)17)2(5(12)13)1(4(10)11)3(8)6(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyIHVBREQNPXXKQE-UHFFFAOYSA-N
MW266.59 g/mol
LogP-0.84
Rot. Bonds4

About 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid

1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid (PubChem CID 158703393) has the molecular formula C8H7ClO8 and a molecular weight of 266.59 g/mol. Its IUPAC name is 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid
PubChem CID158703393
Molecular FormulaC8H7ClO8
Molecular Weight266.59 g/mol
Exact Mass265.98
IUPAC Name1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(Cl)(C(=O)O)C1C(=O)O
InChIInChI=1S/C8H7ClO8/c9-8(7(16)17)2(5(12)13)1(4(10)11)3(8)6(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyIHVBREQNPXXKQE-UHFFFAOYSA-N
XLogP-0.84
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.59
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
CID 131185774
1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621458
(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 130883146
1,4,5,5,6,6,7,7-octachlorobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 146430823
1-phenylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 139715001
(1R,4R,6S,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
CID 99950433
(1S,4R,6R,9S)-10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
CID 51665068
(1R,3R,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 171991398
1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 161314023
(2S,3S,6R,7S,9R,10S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-9,10-dicarboxylic acid
CID 98126501
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845

Frequently Asked Questions

What is the IUPAC name of 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid (CID 158703393) is 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid is O=C(O)C1C(C(=O)O)C(Cl)(C(=O)O)C1C(=O)O.
What is the InChIKey of 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid?
The InChIKey is IHVBREQNPXXKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO8/c9-8(7(16)17)2(5(12)13)1(4(10)11)3(8)6(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid?
1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid has a molecular weight of 266.59 g/mol, XLogP of -0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorocyclobutane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 158703393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).