N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide

C14H12N2O6 — CID 137234513

IUPACN,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide
SMILESO=C(CC1C([N+](=O)[O-])=C(O)C=CC1=[N+]([O-])O)c1ccccc1
InChIInChI=1S/C14H12N2O6/c17-12-7-6-11(15(19)20)10(14(12)16(21)22)8-13(18)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20)
InChIKeyHIHJVRQUARXSBZ-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.83
Rot. Bonds4

About N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide

N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide (PubChem CID 137234513) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide.

Molecular Properties

Compound NameN,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide
PubChem CID137234513
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC NameN,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide
SMILESO=C(CC1C([N+](=O)[O-])=C(O)C=CC1=[N+]([O-])O)c1ccccc1
InChIInChI=1S/C14H12N2O6/c17-12-7-6-11(15(19)20)10(14(12)16(21)22)8-13(18)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20)
InChIKeyHIHJVRQUARXSBZ-UHFFFAOYSA-N
XLogP1.83
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-[(1R,2R)-2-nitrocyclohexyl]-1-phenylethanone
CID 101082797
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
silver 3-oxo-3-phenylpropanoate
CID 86633512
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
benzene;2-hydroxy-1-phenylethanone
CID 174663024
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
2-[(2Z)-2-[(3-nitrophenyl)methylidene]cyclopentyl]-1-phenylethanone
CID 24938484
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423

Frequently Asked Questions

What is the IUPAC name of N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide?
The IUPAC name of N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide (CID 137234513) is N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide.
What is the SMILES notation for N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide?
The canonical SMILES for N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide is O=C(CC1C([N+](=O)[O-])=C(O)C=CC1=[N+]([O-])O)c1ccccc1.
What is the InChIKey of N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide?
The InChIKey is HIHJVRQUARXSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-12-7-6-11(15(19)20)10(14(12)16(21)22)8-13(18)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,19,20).
What are the key properties of N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide?
N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide has a molecular weight of 304.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dihydroxy-5-nitro-6-phenacylcyclohexa-2,4-dien-1-imine oxide is sourced from PubChem (CID 137234513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).