4-methanimidoyl-1,3-benzodioxol-5-ol

C8H7NO3 — CID 136650765

IUPAC4-methanimidoyl-1,3-benzodioxol-5-ol
SMILES[H]/N=C/c1c(O)ccc2c1OCO2
InChIInChI=1S/C8H7NO3/c9-3-5-6(10)1-2-7-8(5)12-4-11-7/h1-3,9-10H,4H2/b9-3+
InChIKeyQEDQSONBNTYMQO-YCRREMRBSA-N
MW165.15 g/mol
LogP1.12
Rot. Bonds1

About 4-methanimidoyl-1,3-benzodioxol-5-ol

4-methanimidoyl-1,3-benzodioxol-5-ol (PubChem CID 136650765) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 4-methanimidoyl-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-methanimidoyl-1,3-benzodioxol-5-ol
PubChem CID136650765
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name4-methanimidoyl-1,3-benzodioxol-5-ol
SMILES[H]/N=C/c1c(O)ccc2c1OCO2
InChIInChI=1S/C8H7NO3/c9-3-5-6(10)1-2-7-8(5)12-4-11-7/h1-3,9-10H,4H2/b9-3+
InChIKeyQEDQSONBNTYMQO-YCRREMRBSA-N
XLogP1.12
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-1,3-benzodioxol-4-yl)methanimine
CID 90950974
methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
4-(5-hydroxy-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-ol
CID 58219553
(5-hydroxy-1,3-benzodioxol-4-yl)boronic acid
CID 130034822
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
5-(2-hydroxypropan-2-yl)-1,3-benzodioxol-4-ol
CID 117286045
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
(E)-3-(5-bromo-1,3-benzodioxol-4-yl)prop-2-enamide
CID 170877122
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
5-(1-hydroxycyclopropyl)-1,3-benzodioxol-4-ol
CID 117284324
4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
CID 161486189
5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028

Frequently Asked Questions

What is the IUPAC name of 4-methanimidoyl-1,3-benzodioxol-5-ol?
The IUPAC name of 4-methanimidoyl-1,3-benzodioxol-5-ol (CID 136650765) is 4-methanimidoyl-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-methanimidoyl-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-methanimidoyl-1,3-benzodioxol-5-ol is [H]/N=C/c1c(O)ccc2c1OCO2.
What is the InChIKey of 4-methanimidoyl-1,3-benzodioxol-5-ol?
The InChIKey is QEDQSONBNTYMQO-YCRREMRBSA-N. The full InChI is InChI=1S/C8H7NO3/c9-3-5-6(10)1-2-7-8(5)12-4-11-7/h1-3,9-10H,4H2/b9-3+.
What are the key properties of 4-methanimidoyl-1,3-benzodioxol-5-ol?
4-methanimidoyl-1,3-benzodioxol-5-ol has a molecular weight of 165.15 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoyl-1,3-benzodioxol-5-ol is sourced from PubChem (CID 136650765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).