(3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide

C10H12N2O4 — CID 7114748

IUPAC(3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide
SMILESCO[C@@]1(C(=O)NN)COc2ccccc2O1
InChIInChI=1S/C10H12N2O4/c1-14-10(9(13)12-11)6-15-7-4-2-3-5-8(7)16-10/h2-5H,6,11H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyOEHXYEPGCQALMS-JTQLQIEISA-N
MW224.22 g/mol
LogP-0.21
Rot. Bonds2

About (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide

(3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7114748) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide
PubChem CID7114748
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide
SMILESCO[C@@]1(C(=O)NN)COc2ccccc2O1
InChIInChI=1S/C10H12N2O4/c1-14-10(9(13)12-11)6-15-7-4-2-3-5-8(7)16-10/h2-5H,6,11H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyOEHXYEPGCQALMS-JTQLQIEISA-N
XLogP-0.21
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide (CID 7114748) is (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide is CO[C@@]1(C(=O)NN)COc2ccccc2O1.
What is the InChIKey of (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is OEHXYEPGCQALMS-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12N2O4/c1-14-10(9(13)12-11)6-15-7-4-2-3-5-8(7)16-10/h2-5H,6,11H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide?
(3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 224.22 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-2H-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7114748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).