2-(7H-purin-2-yl)prop-2-enoic acid

C8H6N4O2 — CID 175072639

IUPAC2-(7H-purin-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H6N4O2/c1-4(8(13)14)6-9-2-5-7(12-6)11-3-10-5/h2-3H,1H2,(H,13,14)(H,9,10,11,12)
InChIKeyLFQQPTNOULMZKS-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.45
Rot. Bonds2

About 2-(7H-purin-2-yl)prop-2-enoic acid

2-(7H-purin-2-yl)prop-2-enoic acid (PubChem CID 175072639) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 2-(7H-purin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(7H-purin-2-yl)prop-2-enoic acid
PubChem CID175072639
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name2-(7H-purin-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H6N4O2/c1-4(8(13)14)6-9-2-5-7(12-6)11-3-10-5/h2-3H,1H2,(H,13,14)(H,9,10,11,12)
InChIKeyLFQQPTNOULMZKS-UHFFFAOYSA-N
XLogP0.45
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(7H-purin-2-yl)prop-2-enoic acid (CID 175072639) is 2-(7H-purin-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(7H-purin-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(7H-purin-2-yl)prop-2-enoic acid is C=C(C(=O)O)c1ncc2[nH]cnc2n1.
What is the InChIKey of 2-(7H-purin-2-yl)prop-2-enoic acid?
The InChIKey is LFQQPTNOULMZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c1-4(8(13)14)6-9-2-5-7(12-6)11-3-10-5/h2-3H,1H2,(H,13,14)(H,9,10,11,12).
What are the key properties of 2-(7H-purin-2-yl)prop-2-enoic acid?
2-(7H-purin-2-yl)prop-2-enoic acid has a molecular weight of 190.16 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 175072639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).