2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid

C12H13N3O2 — CID 170035797

IUPAC2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid
SMILESN/C(=N\C1=NC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C12H13N3O2/c13-11(12(16)17)15-10-7-6-9(14-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)(H2,13,14,15)
InChIKeyHJGAGXJGCKBTIO-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.36
Rot. Bonds1

About 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid

2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid (PubChem CID 170035797) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid.

Molecular Properties

Compound Name2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid
PubChem CID170035797
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid
SMILESN/C(=N\C1=NC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C12H13N3O2/c13-11(12(16)17)15-10-7-6-9(14-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)(H2,13,14,15)
InChIKeyHJGAGXJGCKBTIO-UHFFFAOYSA-N
XLogP1.36
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid?
The IUPAC name of 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid (CID 170035797) is 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid.
What is the SMILES notation for 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid?
The canonical SMILES for 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid is N/C(=N\C1=NC(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid?
The InChIKey is HJGAGXJGCKBTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-11(12(16)17)15-10-7-6-9(14-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)(H2,13,14,15).
What are the key properties of 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid?
2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid has a molecular weight of 231.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(2-phenyl-3,4-dihydro-2H-pyrrol-5-yl)imino]acetic acid is sourced from PubChem (CID 170035797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).