2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid

C8H10N2O3 — CID 137273911

IUPAC2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid
SMILESC/C(=N\O)c1[nH]c(C)cc1C(=O)O
InChIInChI=1S/C8H10N2O3/c1-4-3-6(8(11)12)7(9-4)5(2)10-13/h3,9,13H,1-2H3,(H,11,12)/b10-5+
InChIKeySOKQACFPMMMJDE-BJMVGYQFSA-N
MW182.18 g/mol
LogP1.22
Rot. Bonds2

About 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid

2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 137273911) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID137273911
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid
SMILESC/C(=N\O)c1[nH]c(C)cc1C(=O)O
InChIInChI=1S/C8H10N2O3/c1-4-3-6(8(11)12)7(9-4)5(2)10-13/h3,9,13H,1-2H3,(H,11,12)/b10-5+
InChIKeySOKQACFPMMMJDE-BJMVGYQFSA-N
XLogP1.22
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid (CID 137273911) is 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid is C/C(=N\O)c1[nH]c(C)cc1C(=O)O.
What is the InChIKey of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is SOKQACFPMMMJDE-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-4-3-6(8(11)12)7(9-4)5(2)10-13/h3,9,13H,1-2H3,(H,11,12)/b10-5+.
What are the key properties of 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid?
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 137273911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).