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

C7H6N2O5 — CID 67533709

IUPAC2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid
SMILESNC(=O)c1[nH]cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C7H6N2O5/c8-5(10)4-3(7(13)14)2(1-9-4)6(11)12/h1,9H,(H2,8,10)(H,11,12)(H,13,14)
InChIKeyRTJAVNBCMONUEM-UHFFFAOYSA-N
MW198.13 g/mol
LogP-0.49
Rot. Bonds3

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

2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid (PubChem CID 67533709) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid
PubChem CID67533709
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Name2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid
SMILESNC(=O)c1[nH]cc(C(=O)O)c1C(=O)O
InChIInChI=1S/C7H6N2O5/c8-5(10)4-3(7(13)14)2(1-9-4)6(11)12/h1,9H,(H2,8,10)(H,11,12)(H,13,14)
InChIKeyRTJAVNBCMONUEM-UHFFFAOYSA-N
XLogP-0.49
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-5-methyl-1H-pyrrole-3-carboxylic acid
CID 57357248
2-undecyl-1H-pyrrole-3,4-dicarboxylic acid
CID 170990165
3,4-bis(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid
CID 70300022
3-(2-fluorophenyl)-1H-pyrrole-2,4-dicarboxylic acid
CID 12665464
2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213224
4-chloro-1H-pyrrole-3-carboxylic acid
CID 82417743
benzene-1,2,3,4-tetracarboxamide
CID 54274025
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
CID 175882211
4-amino-2,3-dicarbamoylbenzoic acid
CID 23168446
2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 57499717

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid?
The IUPAC name of 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid (CID 67533709) is 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid.
What is the SMILES notation for 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid?
The canonical SMILES for 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid is NC(=O)c1[nH]cc(C(=O)O)c1C(=O)O.
What is the InChIKey of 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid?
The InChIKey is RTJAVNBCMONUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c8-5(10)4-3(7(13)14)2(1-9-4)6(11)12/h1,9H,(H2,8,10)(H,11,12)(H,13,14).
What are the key properties of 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid?
2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid has a molecular weight of 198.13 g/mol, XLogP of -0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-1H-pyrrole-3,4-dicarboxylic acid is sourced from PubChem (CID 67533709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).