4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid

C12H15NO4 — CID 66647056

IUPAC4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid
SMILESO=C(O)C(=CC(O)CCCO)c1ccccn1
InChIInChI=1S/C12H15NO4/c14-7-3-4-9(15)8-10(12(16)17)11-5-1-2-6-13-11/h1-2,5-6,8-9,14-15H,3-4,7H2,(H,16,17)
InChIKeyIXKYRWUHCJUMOZ-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.68
Rot. Bonds6

About 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid

4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid (PubChem CID 66647056) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid.

Molecular Properties

Compound Name4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid
PubChem CID66647056
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid
SMILESO=C(O)C(=CC(O)CCCO)c1ccccn1
InChIInChI=1S/C12H15NO4/c14-7-3-4-9(15)8-10(12(16)17)11-5-1-2-6-13-11/h1-2,5-6,8-9,14-15H,3-4,7H2,(H,16,17)
InChIKeyIXKYRWUHCJUMOZ-UHFFFAOYSA-N
XLogP0.68
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
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 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid?
The IUPAC name of 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid (CID 66647056) is 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid.
What is the SMILES notation for 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid?
The canonical SMILES for 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid is O=C(O)C(=CC(O)CCCO)c1ccccn1.
What is the InChIKey of 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid?
The InChIKey is IXKYRWUHCJUMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-7-3-4-9(15)8-10(12(16)17)11-5-1-2-6-13-11/h1-2,5-6,8-9,14-15H,3-4,7H2,(H,16,17).
What are the key properties of 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid?
4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-2-pyridin-2-ylhept-2-enoic acid is sourced from PubChem (CID 66647056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).