3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid

C9H11NO4 — CID 22273660

IUPAC3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid
SMILESCC(C)c1c(C(=O)O)c[nH]c1C(=O)O
InChIInChI=1S/C9H11NO4/c1-4(2)6-5(8(11)12)3-10-7(6)9(13)14/h3-4,10H,1-2H3,(H,11,12)(H,13,14)
InChIKeyHIYIAVNEYHHXKF-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.53
Rot. Bonds3

About 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid

3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid (PubChem CID 22273660) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid
PubChem CID22273660
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid
SMILESCC(C)c1c(C(=O)O)c[nH]c1C(=O)O
InChIInChI=1S/C9H11NO4/c1-4(2)6-5(8(11)12)3-10-7(6)9(13)14/h3-4,10H,1-2H3,(H,11,12)(H,13,14)
InChIKeyHIYIAVNEYHHXKF-UHFFFAOYSA-N
XLogP1.53
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid?
The IUPAC name of 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid (CID 22273660) is 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid is CC(C)c1c(C(=O)O)c[nH]c1C(=O)O.
What is the InChIKey of 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid?
The InChIKey is HIYIAVNEYHHXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4(2)6-5(8(11)12)3-10-7(6)9(13)14/h3-4,10H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid?
3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1H-pyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 22273660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).