N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide

C17H14N6O3 — CID 18531172

IUPACN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide
SMILES[H]/N=c1/c(/C(N)=N\N=C\c2ccc3c(c2)OCO3)nc2ccccc2n1O
InChIInChI=1S/C17H14N6O3/c18-16(15-17(19)23(24)12-4-2-1-3-11(12)21-15)22-20-8-10-5-6-13-14(7-10)26-9-25-13/h1-8,19,24H,9H2,(H2,18,22)/b19-17-,20-8+
InChIKeyLMIZZTOSODYAAY-HPZLHHMCSA-N
MW350.34 g/mol
LogP1.22
Rot. Bonds3

About N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide

N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide (PubChem CID 18531172) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide
PubChem CID18531172
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC NameN'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide
SMILES[H]/N=c1/c(/C(N)=N\N=C\c2ccc3c(c2)OCO3)nc2ccccc2n1O
InChIInChI=1S/C17H14N6O3/c18-16(15-17(19)23(24)12-4-2-1-3-11(12)21-15)22-20-8-10-5-6-13-14(7-10)26-9-25-13/h1-8,19,24H,9H2,(H2,18,22)/b19-17-,20-8+
InChIKeyLMIZZTOSODYAAY-HPZLHHMCSA-N
XLogP1.22
TPSA131.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6850962
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
CID 23855942
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
CID 5397362
(E)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylmethanimine
CID 10915051
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
CID 3798270
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 172980665
1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
CID 51427314
4-(1,3-benzodioxol-5-yl)pyrrolo[1,2-a]quinoxaline
CID 155806764
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide?
The IUPAC name of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide (CID 18531172) is N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide.
What is the SMILES notation for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide?
The canonical SMILES for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide is [H]/N=c1/c(/C(N)=N\N=C\c2ccc3c(c2)OCO3)nc2ccccc2n1O.
What is the InChIKey of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide?
The InChIKey is LMIZZTOSODYAAY-HPZLHHMCSA-N. The full InChI is InChI=1S/C17H14N6O3/c18-16(15-17(19)23(24)12-4-2-1-3-11(12)21-15)22-20-8-10-5-6-13-14(7-10)26-9-25-13/h1-8,19,24H,9H2,(H2,18,22)/b19-17-,20-8+.
What are the key properties of N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide?
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide has a molecular weight of 350.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-hydroxy-3-iminoquinoxaline-2-carboximidamide is sourced from PubChem (CID 18531172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).