3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide

C10H12N2O2 — CID 82527497

IUPAC3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide
SMILES[H]/N=C(\N)C1CCOc2ccccc2O1
InChIInChI=1S/C10H12N2O2/c11-10(12)9-5-6-13-7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H3,11,12)
InChIKeyYCPIGBQNULDLJC-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.15
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide

3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide (PubChem CID 82527497) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide
PubChem CID82527497
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide
SMILES[H]/N=C(\N)C1CCOc2ccccc2O1
InChIInChI=1S/C10H12N2O2/c11-10(12)9-5-6-13-7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H3,11,12)
InChIKeyYCPIGBQNULDLJC-UHFFFAOYSA-N
XLogP1.15
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7210185
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7203782
2,3-dihydro-1,4-benzodioxin-3-yl(morpholin-4-yl)methanimine
CID 65351501
methyl 2,3-dihydro-1,4-benzodioxine-3-carboximidate
CID 65351667
carbamic acid;2,3-dihydro-1,4-benzodioxine
CID 67613608
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
(3S)-N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94134556
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
3-[cyclopropyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]propanimidamide
CID 104768597
1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-methylmethanamine
CID 82527508

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide (CID 82527497) is 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide is [H]/N=C(\N)C1CCOc2ccccc2O1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide?
The InChIKey is YCPIGBQNULDLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-10(12)9-5-6-13-7-3-1-2-4-8(7)14-9/h1-4,9H,5-6H2,(H3,11,12).
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide?
3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide has a molecular weight of 192.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepine-4-carboximidamide is sourced from PubChem (CID 82527497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).