2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid

C11H9N5O5 — CID 22400950

IUPAC2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid
SMILESO=C(O)Cn1nnnc1-c1cccc(NC(=O)C(=O)O)c1
InChIInChI=1S/C11H9N5O5/c17-8(18)5-16-9(13-14-15-16)6-2-1-3-7(4-6)12-10(19)11(20)21/h1-4H,5H2,(H,12,19)(H,17,18)(H,20,21)
InChIKeyHABYONQHIVSMME-UHFFFAOYSA-N
MW291.22 g/mol
LogP-0.55
Rot. Bonds4

About 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid

2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid (PubChem CID 22400950) has the molecular formula C11H9N5O5 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid
PubChem CID22400950
Molecular FormulaC11H9N5O5
Molecular Weight291.22 g/mol
Exact Mass291.06
IUPAC Name2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid
SMILESO=C(O)Cn1nnnc1-c1cccc(NC(=O)C(=O)O)c1
InChIInChI=1S/C11H9N5O5/c17-8(18)5-16-9(13-14-15-16)6-2-1-3-7(4-6)12-10(19)11(20)21/h1-4H,5H2,(H,12,19)(H,17,18)(H,20,21)
InChIKeyHABYONQHIVSMME-UHFFFAOYSA-N
XLogP-0.55
TPSA147.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid (CID 22400950) is 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid is O=C(O)Cn1nnnc1-c1cccc(NC(=O)C(=O)O)c1.
What is the InChIKey of 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid?
The InChIKey is HABYONQHIVSMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O5/c17-8(18)5-16-9(13-14-15-16)6-2-1-3-7(4-6)12-10(19)11(20)21/h1-4H,5H2,(H,12,19)(H,17,18)(H,20,21).
What are the key properties of 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid?
2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid has a molecular weight of 291.22 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(carboxymethyl)tetrazol-5-yl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 22400950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).