2-[(pyrrol-1-ylamino)methyl]propanedioic acid

C8H10N2O4 — CID 69471076

IUPAC2-[(pyrrol-1-ylamino)methyl]propanedioic acid
SMILESO=C(O)C(CNn1cccc1)C(=O)O
InChIInChI=1S/C8H10N2O4/c11-7(12)6(8(13)14)5-9-10-3-1-2-4-10/h1-4,6,9H,5H2,(H,11,12)(H,13,14)
InChIKeyZUOZKMNQFJWCEE-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.18
Rot. Bonds5

About 2-[(pyrrol-1-ylamino)methyl]propanedioic acid

2-[(pyrrol-1-ylamino)methyl]propanedioic acid (PubChem CID 69471076) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-[(pyrrol-1-ylamino)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(pyrrol-1-ylamino)methyl]propanedioic acid
PubChem CID69471076
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-[(pyrrol-1-ylamino)methyl]propanedioic acid
SMILESO=C(O)C(CNn1cccc1)C(=O)O
InChIInChI=1S/C8H10N2O4/c11-7(12)6(8(13)14)5-9-10-3-1-2-4-10/h1-4,6,9H,5H2,(H,11,12)(H,13,14)
InChIKeyZUOZKMNQFJWCEE-UHFFFAOYSA-N
XLogP-0.18
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(pyrrol-1-ylamino)methyl]propanedioic acid?
The IUPAC name of 2-[(pyrrol-1-ylamino)methyl]propanedioic acid (CID 69471076) is 2-[(pyrrol-1-ylamino)methyl]propanedioic acid.
What is the SMILES notation for 2-[(pyrrol-1-ylamino)methyl]propanedioic acid?
The canonical SMILES for 2-[(pyrrol-1-ylamino)methyl]propanedioic acid is O=C(O)C(CNn1cccc1)C(=O)O.
What is the InChIKey of 2-[(pyrrol-1-ylamino)methyl]propanedioic acid?
The InChIKey is ZUOZKMNQFJWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c11-7(12)6(8(13)14)5-9-10-3-1-2-4-10/h1-4,6,9H,5H2,(H,11,12)(H,13,14).
What are the key properties of 2-[(pyrrol-1-ylamino)methyl]propanedioic acid?
2-[(pyrrol-1-ylamino)methyl]propanedioic acid has a molecular weight of 198.18 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyrrol-1-ylamino)methyl]propanedioic acid is sourced from PubChem (CID 69471076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).