3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide

C16H16N2O4 — CID 167188189

IUPAC3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide
SMILESC/N=C(\NOO)c1cccc([C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C16H16N2O4/c1-17-16(18-22-19)12-6-4-5-11(9-12)15-10-20-13-7-2-3-8-14(13)21-15/h2-9,15,19H,10H2,1H3,(H,17,18)/t15-/m1/s1
InChIKeyBDDNGXHZRWUNFC-OAHLLOKOSA-N
MW300.31 g/mol
LogP2.57
Rot. Bonds3

About 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide (PubChem CID 167188189) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide
PubChem CID167188189
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide
SMILESC/N=C(\NOO)c1cccc([C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C16H16N2O4/c1-17-16(18-22-19)12-6-4-5-11(9-12)15-10-20-13-7-2-3-8-14(13)21-15/h2-9,15,19H,10H2,1H3,(H,17,18)/t15-/m1/s1
InChIKeyBDDNGXHZRWUNFC-OAHLLOKOSA-N
XLogP2.57
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
4-(2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diol
CID 10149192
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyridine
CID 135025433
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 7158216
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 5153054
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
CID 167803822
tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
CID 166021324
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole
CID 115394450
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 7158202
(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide?
The IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide (CID 167188189) is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide?
The canonical SMILES for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide is C/N=C(\NOO)c1cccc([C@H]2COc3ccccc3O2)c1.
What is the InChIKey of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide?
The InChIKey is BDDNGXHZRWUNFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-17-16(18-22-19)12-6-4-5-11(9-12)15-10-20-13-7-2-3-8-14(13)21-15/h2-9,15,19H,10H2,1H3,(H,17,18)/t15-/m1/s1.
What are the key properties of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide?
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide has a molecular weight of 300.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-hydroperoxy-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 167188189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).