(Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal

C9H9NO3 — CID 163917146

IUPAC(Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal
SMILESO=C/C=C\c1cccc(O)c1NO
InChIInChI=1S/C9H9NO3/c11-6-2-4-7-3-1-5-8(12)9(7)10-13/h1-6,10,12-13H/b4-2-
InChIKeyQXGICHWWQKXESF-RQOWECAXSA-N
MW179.18 g/mol
LogP1.41
Rot. Bonds3

About (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal

(Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal (PubChem CID 163917146) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal
PubChem CID163917146
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name(Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal
SMILESO=C/C=C\c1cccc(O)c1NO
InChIInChI=1S/C9H9NO3/c11-6-2-4-7-3-1-5-8(12)9(7)10-13/h1-6,10,12-13H/b4-2-
InChIKeyQXGICHWWQKXESF-RQOWECAXSA-N
XLogP1.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal?
The IUPAC name of (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal (CID 163917146) is (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal.
What is the SMILES notation for (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal?
The canonical SMILES for (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal is O=C/C=C\c1cccc(O)c1NO.
What is the InChIKey of (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal?
The InChIKey is QXGICHWWQKXESF-RQOWECAXSA-N. The full InChI is InChI=1S/C9H9NO3/c11-6-2-4-7-3-1-5-8(12)9(7)10-13/h1-6,10,12-13H/b4-2-.
What are the key properties of (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal?
(Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal has a molecular weight of 179.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-hydroxy-2-(hydroxyamino)phenyl]prop-2-enal is sourced from PubChem (CID 163917146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).