1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid

C6H9N3O2 — CID 13154359

IUPAC1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid
SMILES[H]/N=C(\N)N1CCC=C1C(=O)O
InChIInChI=1S/C6H9N3O2/c7-6(8)9-3-1-2-4(9)5(10)11/h2H,1,3H2,(H3,7,8)(H,10,11)
InChIKeyHQGXYSTUNITHRW-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.45
Rot. Bonds1

About 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid

1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 13154359) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid
PubChem CID13154359
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid
SMILES[H]/N=C(\N)N1CCC=C1C(=O)O
InChIInChI=1S/C6H9N3O2/c7-6(8)9-3-1-2-4(9)5(10)11/h2H,1,3H2,(H3,7,8)(H,10,11)
InChIKeyHQGXYSTUNITHRW-UHFFFAOYSA-N
XLogP-0.45
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Amino-4,5-dihydro-1h-1,3-diazepine-7-carboxylic acid
CID 13154357
1-Carbamoyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 13154356
2-Amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid
CID 13154363
Guaiazulene Impurity 8
CID 147859290

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid?
The IUPAC name of 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid (CID 13154359) is 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid is [H]/N=C(\N)N1CCC=C1C(=O)O.
What is the InChIKey of 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid?
The InChIKey is HQGXYSTUNITHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-6(8)9-3-1-2-4(9)5(10)11/h2H,1,3H2,(H3,7,8)(H,10,11).
What are the key properties of 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid?
1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of -0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 13154359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).