3-amino-1H-pyrrole-2,4-dicarboxylic acid

C6H6N2O4 — CID 22271869

IUPAC3-amino-1H-pyrrole-2,4-dicarboxylic acid
SMILESNc1c(C(=O)O)c[nH]c1C(=O)O
InChIInChI=1S/C6H6N2O4/c7-3-2(5(9)10)1-8-4(3)6(11)12/h1,8H,7H2,(H,9,10)(H,11,12)
InChIKeyXRXNPYRCHRBRTF-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.01
Rot. Bonds2

About 3-amino-1H-pyrrole-2,4-dicarboxylic acid

3-amino-1H-pyrrole-2,4-dicarboxylic acid (PubChem CID 22271869) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3-amino-1H-pyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-amino-1H-pyrrole-2,4-dicarboxylic acid
PubChem CID22271869
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name3-amino-1H-pyrrole-2,4-dicarboxylic acid
SMILESNc1c(C(=O)O)c[nH]c1C(=O)O
InChIInChI=1S/C6H6N2O4/c7-3-2(5(9)10)1-8-4(3)6(11)12/h1,8H,7H2,(H,9,10)(H,11,12)
InChIKeyXRXNPYRCHRBRTF-UHFFFAOYSA-N
XLogP-0.01
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrole-2,3-dicarboxylic acid
CID 150884
2,4-dimethyl 3-amino-1H-pyrrole-2,4-dicarboxylate
CID 11084808
2-Methyl 1H-pyrrole-2,4-dicarboxylate
CID 12459971
4-Formyl-1H-pyrrole-2-carboxylic acid
CID 13780813
5-Formyl-4-methyl-1H-pyrrole-3-carboxylic acid
CID 22135453
4-acetyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 82413947
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-2-carboxylic acid
CID 44307278
3-methyl-1H-pyrrole-2,4-dicarboxylic acid
CID 443861
1H-Pyrrole-2,3,4-tricarboxylic acid
CID 71423390
4-Oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 135408952
4-carbamoyl-1H-pyrrole-2-carboxylic acid
CID 72125033
3-Amino-1H-pyrrole-2-carboxylic acid
CID 1501971

Frequently Asked Questions

What is the IUPAC name of 3-amino-1H-pyrrole-2,4-dicarboxylic acid?
The IUPAC name of 3-amino-1H-pyrrole-2,4-dicarboxylic acid (CID 22271869) is 3-amino-1H-pyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-amino-1H-pyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 3-amino-1H-pyrrole-2,4-dicarboxylic acid is Nc1c(C(=O)O)c[nH]c1C(=O)O.
What is the InChIKey of 3-amino-1H-pyrrole-2,4-dicarboxylic acid?
The InChIKey is XRXNPYRCHRBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c7-3-2(5(9)10)1-8-4(3)6(11)12/h1,8H,7H2,(H,9,10)(H,11,12).
What are the key properties of 3-amino-1H-pyrrole-2,4-dicarboxylic acid?
3-amino-1H-pyrrole-2,4-dicarboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1H-pyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 22271869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).