1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine

C16H16N4O5 — CID 172958037

IUPAC1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
SMILESC/C(=N\N)c1cccc([N+](=O)[O-])c1.CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2.C8H7NO3/c1-6(10-9)7-3-2-4-8(5-7)11(12)13;1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,9H2,1H3;2-5H,1H3/b10-6+;
InChIKeyDVEGSIHGQXOKCO-AAGWESIMSA-N
MW344.33 g/mol
LogP3.07
Rot. Bonds4

About 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine

1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine (PubChem CID 172958037) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
PubChem CID172958037
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
SMILESC/C(=N\N)c1cccc([N+](=O)[O-])c1.CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O2.C8H7NO3/c1-6(10-9)7-3-2-4-8(5-7)11(12)13;1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,9H2,1H3;2-5H,1H3/b10-6+;
InChIKeyDVEGSIHGQXOKCO-AAGWESIMSA-N
XLogP3.07
TPSA141.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
(3-acetylphenyl)-(3-acetylphenyl)imino-oxidoazanium
CID 10978905
3-nitrobenzoyl iodide
CID 87511250

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine?
The IUPAC name of 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine (CID 172958037) is 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine.
What is the SMILES notation for 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine?
The canonical SMILES for 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine is C/C(=N\N)c1cccc([N+](=O)[O-])c1.CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine?
The InChIKey is DVEGSIHGQXOKCO-AAGWESIMSA-N. The full InChI is InChI=1S/C8H9N3O2.C8H7NO3/c1-6(10-9)7-3-2-4-8(5-7)11(12)13;1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,9H2,1H3;2-5H,1H3/b10-6+;.
What are the key properties of 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine?
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine has a molecular weight of 344.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine is sourced from PubChem (CID 172958037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).