3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one

C18H18N4O4 — CID 3713737

IUPAC3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1C(=NNc1ccccc1)C(O)C(O)CO
InChIInChI=1S/C18H18N4O4/c23-10-14(24)17(25)15(22-21-11-6-2-1-3-7-11)16-18(26)20-13-9-5-4-8-12(13)19-16/h1-9,14,17,21,23-25H,10H2,(H,20,26)
InChIKeyDVRHJIJASFDDBK-UHFFFAOYSA-N
MW354.37 g/mol
LogP0.45
Rot. Bonds6

About 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one

3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 3713737) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID3713737
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1C(=NNc1ccccc1)C(O)C(O)CO
InChIInChI=1S/C18H18N4O4/c23-10-14(24)17(25)15(22-21-11-6-2-1-3-7-11)16-18(26)20-13-9-5-4-8-12(13)19-16/h1-9,14,17,21,23-25H,10H2,(H,20,26)
InChIKeyDVRHJIJASFDDBK-UHFFFAOYSA-N
XLogP0.45
TPSA130.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(3-oxo-4H-quinoxalin-2-yl)-2-(phenylhydrazinylidene)acetaldehyde
CID 135548597
3-[(E)-N-anilino-C-(2,3,4,5,6-pentafluorobenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 171981705
2-[(4-fluorophenyl)hydrazinylidene]-2-(3-oxo-4H-quinoxalin-2-yl)acetaldehyde
CID 3568770
3-[(E)-N-anilino-C-(4-methoxybenzoyl)carbonimidoyl]-1H-quinoxalin-2-one
CID 135423303
3-oxo-N-propyl-4H-quinoxaline-2-carboxamide
CID 143678915
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
3-[(E)-C-benzoyl-N-(4-methoxyanilino)carbonimidoyl]-1H-quinoxalin-2-one
CID 135545421
(2Z)-2-[(3-fluorophenyl)hydrazinylidene]-2-(3-oxo-4H-quinoxalin-2-yl)acetaldehyde
CID 135822360
3-[(phenylhydrazinylidene)methyl]-1H-quinoxalin-2-one
CID 137201303
4-[(2Z)-2-[2-oxo-1-(3-oxo-4H-quinoxalin-2-yl)ethylidene]hydrazinyl]benzenesulfonamide
CID 135822341
3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136866789
N,N-diethyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 10444556

Frequently Asked Questions

What is the IUPAC name of 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one (CID 3713737) is 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1C(=NNc1ccccc1)C(O)C(O)CO.
What is the InChIKey of 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is DVRHJIJASFDDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-10-14(24)17(25)15(22-21-11-6-2-1-3-7-11)16-18(26)20-13-9-5-4-8-12(13)19-16/h1-9,14,17,21,23-25H,10H2,(H,20,26).
What are the key properties of 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one?
3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 354.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-anilino-C-(1,2,3-trihydroxypropyl)carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 3713737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).