4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol

C9H11N5O5 — CID 174545739

IUPAC4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol
SMILESNC1=[N+]([O-])C(C2C=CC([N+](=O)[O-])=C/C2=N/O)NC1O
InChIInChI=1S/C9H11N5O5/c10-7-9(15)11-8(13(7)17)5-2-1-4(14(18)19)3-6(5)12-16/h1-3,5,8-9,11,15-16H,10H2/b12-6-
InChIKeyPXFRBTDFXUGOPU-SDQBBNPISA-N
MW269.22 g/mol
LogP-1.72
Rot. Bonds2

About 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol

4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol (PubChem CID 174545739) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol.

Molecular Properties

Compound Name4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol
PubChem CID174545739
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol
SMILESNC1=[N+]([O-])C(C2C=CC([N+](=O)[O-])=C/C2=N/O)NC1O
InChIInChI=1S/C9H11N5O5/c10-7-9(15)11-8(13(7)17)5-2-1-4(14(18)19)3-6(5)12-16/h1-3,5,8-9,11,15-16H,10H2/b12-6-
InChIKeyPXFRBTDFXUGOPU-SDQBBNPISA-N
XLogP-1.72
TPSA160.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol with MolForge

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Related Compounds

(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one
CID 124848141
(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol
CID 90464373
6-nitro-3aH-benzotriazole
CID 53400542
7-nitro-4aH-quinolin-2-one
CID 74029554
6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
CID 151504306
2-nitro-5-propylcyclohexa-1,3-diene
CID 89219086
2-chloro-5-nitro-1-propan-2-yl-2H-pyridine
CID 141406580
7-ethyl-3-nitro-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium
CID 157164878
3-nitrocyclohepta-2,4,6-triene-1,2-diamine
CID 143416532
5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol
CID 163768927
6-methyl-3-nitrocyclohexa-1,3-dien-1-amine
CID 88976723
2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one
CID 70459800

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol?
The IUPAC name of 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol (CID 174545739) is 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol.
What is the SMILES notation for 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol?
The canonical SMILES for 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol is NC1=[N+]([O-])C(C2C=CC([N+](=O)[O-])=C/C2=N/O)NC1O.
What is the InChIKey of 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol?
The InChIKey is PXFRBTDFXUGOPU-SDQBBNPISA-N. The full InChI is InChI=1S/C9H11N5O5/c10-7-9(15)11-8(13(7)17)5-2-1-4(14(18)19)3-6(5)12-16/h1-3,5,8-9,11,15-16H,10H2/b12-6-.
What are the key properties of 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol?
4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol has a molecular weight of 269.22 g/mol, XLogP of -1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol is sourced from PubChem (CID 174545739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).