[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium

C15H12N4O5 — CID 14896658

IUPAC[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium
SMILESCC(=O)O/N=C(/N=[N+](\[O-])c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O5/c1-11(20)24-17-15(12-6-5-9-14(10-12)19(22)23)16-18(21)13-7-3-2-4-8-13/h2-10H,1H3/b17-15+,18-16-
InChIKeyFXCYQAONZAIGCL-LINYASERSA-N
MW328.28 g/mol
LogP3.11
Rot. Bonds4

About [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium

[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium (PubChem CID 14896658) has the molecular formula C15H12N4O5 and a molecular weight of 328.28 g/mol. Its IUPAC name is [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium.

Molecular Properties

Compound Name[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium
PubChem CID14896658
Molecular FormulaC15H12N4O5
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC Name[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium
SMILESCC(=O)O/N=C(/N=[N+](\[O-])c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O5/c1-11(20)24-17-15(12-6-5-9-14(10-12)19(22)23)16-18(21)13-7-3-2-4-8-13/h2-10H,1H3/b17-15+,18-16-
InChIKeyFXCYQAONZAIGCL-LINYASERSA-N
XLogP3.11
TPSA120.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
1,3-dinitrobenzene;methyl benzoate
CID 174443884
(N-(3-nitrobenzoyl)anilino) acetate
CID 132609377
1-(3-nitrophenyl)ethenol
CID 12600881
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
benzamide;3-nitrobenzoic acid
CID 139144379
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
CID 6611838

Frequently Asked Questions

What is the IUPAC name of [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium?
The IUPAC name of [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium (CID 14896658) is [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium.
What is the SMILES notation for [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium?
The canonical SMILES for [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium is CC(=O)O/N=C(/N=[N+](\[O-])c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium?
The InChIKey is FXCYQAONZAIGCL-LINYASERSA-N. The full InChI is InChI=1S/C15H12N4O5/c1-11(20)24-17-15(12-6-5-9-14(10-12)19(22)23)16-18(21)13-7-3-2-4-8-13/h2-10H,1H3/b17-15+,18-16-.
What are the key properties of [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium?
[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium has a molecular weight of 328.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium is sourced from PubChem (CID 14896658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).