2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid

C12H12ClNO6 — CID 88902144

IUPAC2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)c1ccc(NCl)cc1
InChIInChI=1S/C12H12ClNO6/c13-14-8-3-1-7(2-4-8)12(11(19)20,5-9(15)16)6-10(17)18/h1-4,14H,5-6H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyJOBKOJDZWBZFTA-UHFFFAOYSA-N
MW301.68 g/mol
LogP1.52
Rot. Bonds7

About 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid

2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid (PubChem CID 88902144) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid
PubChem CID88902144
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)c1ccc(NCl)cc1
InChIInChI=1S/C12H12ClNO6/c13-14-8-3-1-7(2-4-8)12(11(19)20,5-9(15)16)6-10(17)18/h1-4,14H,5-6H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyJOBKOJDZWBZFTA-UHFFFAOYSA-N
XLogP1.52
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
CID 170564928
2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
CID 170564927
2,3-bis(4-hydroxyphenyl)butane-1,2,3,4-tetracarboxylic acid
CID 139878478
N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
CID 151001244
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
2-(4-fluorophenyl)-2-hydroxybutanedioic acid
CID 150762531
2-butyl-2-phenylpentanedioic acid
CID 67892428
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095
3-amino-3-(4-aminophenyl)pentanoic acid
CID 57255399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid (CID 88902144) is 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(C(=O)O)c1ccc(NCl)cc1.
What is the InChIKey of 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid?
The InChIKey is JOBKOJDZWBZFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO6/c13-14-8-3-1-7(2-4-8)12(11(19)20,5-9(15)16)6-10(17)18/h1-4,14H,5-6H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid?
2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid has a molecular weight of 301.68 g/mol, XLogP of 1.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloroamino)phenyl]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88902144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).