1-chloropropane-1,1,2,3-tetracarboxylic acid

C7H7ClO8 — CID 88740081

IUPAC1-chloropropane-1,1,2,3-tetracarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(Cl)(C(=O)O)C(=O)O
InChIInChI=1S/C7H7ClO8/c8-7(5(13)14,6(15)16)2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyNBZRQGBWXYOWFZ-UHFFFAOYSA-N
MW254.58 g/mol
LogP-0.69
Rot. Bonds6

About 1-chloropropane-1,1,2,3-tetracarboxylic acid

1-chloropropane-1,1,2,3-tetracarboxylic acid (PubChem CID 88740081) has the molecular formula C7H7ClO8 and a molecular weight of 254.58 g/mol. Its IUPAC name is 1-chloropropane-1,1,2,3-tetracarboxylic acid.

Molecular Properties

Compound Name1-chloropropane-1,1,2,3-tetracarboxylic acid
PubChem CID88740081
Molecular FormulaC7H7ClO8
Molecular Weight254.58 g/mol
Exact Mass253.98
IUPAC Name1-chloropropane-1,1,2,3-tetracarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(Cl)(C(=O)O)C(=O)O
InChIInChI=1S/C7H7ClO8/c8-7(5(13)14,6(15)16)2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyNBZRQGBWXYOWFZ-UHFFFAOYSA-N
XLogP-0.69
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.58
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
3-hydroxypentane-1,2,3-tricarboxylic acid
CID 19799958
sodium;hydride;3-hydroxybutane-1,2,3-tricarboxylic acid
CID 175068957
3-phosphorosobutane-1,2,3-tricarboxylic acid
CID 174406294
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
4,4,4-trichloro-3-ethoxycarbonylbutanoic acid
CID 174430485
(2R)-2-bromobutanedioic acid
CID 6995506
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
2-[2-(diaminomethylideneamino)propan-2-yl]butanedioic acid
CID 118327982
2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid
CID 58012582
3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid
CID 88891507

Frequently Asked Questions

What is the IUPAC name of 1-chloropropane-1,1,2,3-tetracarboxylic acid?
The IUPAC name of 1-chloropropane-1,1,2,3-tetracarboxylic acid (CID 88740081) is 1-chloropropane-1,1,2,3-tetracarboxylic acid.
What is the SMILES notation for 1-chloropropane-1,1,2,3-tetracarboxylic acid?
The canonical SMILES for 1-chloropropane-1,1,2,3-tetracarboxylic acid is O=C(O)CC(C(=O)O)C(Cl)(C(=O)O)C(=O)O.
What is the InChIKey of 1-chloropropane-1,1,2,3-tetracarboxylic acid?
The InChIKey is NBZRQGBWXYOWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO8/c8-7(5(13)14,6(15)16)2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 1-chloropropane-1,1,2,3-tetracarboxylic acid?
1-chloropropane-1,1,2,3-tetracarboxylic acid has a molecular weight of 254.58 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane-1,1,2,3-tetracarboxylic acid is sourced from PubChem (CID 88740081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).