5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid

C11H13NO4 — CID 23390748

IUPAC5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
SMILESCC(C)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-6(2)12-9-4-7(10(13)14)3-8(5-9)11(15)16/h3-6,12H,1-2H3,(H,13,14)(H,15,16)
InChIKeyKHJGVMVMUOEPQM-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.90
Rot. Bonds4

About 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid

5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid (PubChem CID 23390748) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
PubChem CID23390748
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
SMILESCC(C)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H13NO4/c1-6(2)12-9-4-7(10(13)14)3-8(5-9)11(15)16/h3-6,12H,1-2H3,(H,13,14)(H,15,16)
InChIKeyKHJGVMVMUOEPQM-UHFFFAOYSA-N
XLogP1.90
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
5-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79694248
1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine
CID 161220157
2,6-difluoro-4-(propan-2-ylamino)benzoic acid
CID 127018732
3-(1-carboxyethylamino)-5-fluorobenzoic acid
CID 82539663
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687122
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid (CID 23390748) is 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid is CC(C)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is KHJGVMVMUOEPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-6(2)12-9-4-7(10(13)14)3-8(5-9)11(15)16/h3-6,12H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid?
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23390748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).