1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine

C20H24N4O5 — CID 172928678

IUPAC1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
SMILESCCC/C(=N\N)c1cccc([N+](=O)[O-])c1.CCCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O2.C10H11NO3/c1-2-4-10(12-11)8-5-3-6-9(7-8)13(14)15;1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4,11H2,1H3;3,5-7H,2,4H2,1H3/b12-10+;
InChIKeyBIQMHIOUQLFGOS-VHPXAQPISA-N
MW400.44 g/mol
LogP4.64
Rot. Bonds8

About 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine

1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine (PubChem CID 172928678) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine.

Molecular Properties

Compound Name1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
PubChem CID172928678
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
SMILESCCC/C(=N\N)c1cccc([N+](=O)[O-])c1.CCCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O2.C10H11NO3/c1-2-4-10(12-11)8-5-3-6-9(7-8)13(14)15;1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4,11H2,1H3;3,5-7H,2,4H2,1H3/b12-10+;
InChIKeyBIQMHIOUQLFGOS-VHPXAQPISA-N
XLogP4.64
TPSA141.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.64
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

[(Z)-1-(3-nitrophenyl)butylideneamino]urea
CID 9017207
1-(3-nitrophenyl)hexan-1-one
CID 12026868
(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide
CID 86661857
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
CID 9071443
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
CID 3943265

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine?
The IUPAC name of 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine (CID 172928678) is 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine.
What is the SMILES notation for 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine?
The canonical SMILES for 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine is CCC/C(=N\N)c1cccc([N+](=O)[O-])c1.CCCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine?
The InChIKey is BIQMHIOUQLFGOS-VHPXAQPISA-N. The full InChI is InChI=1S/C10H13N3O2.C10H11NO3/c1-2-4-10(12-11)8-5-3-6-9(7-8)13(14)15;1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4,11H2,1H3;3,5-7H,2,4H2,1H3/b12-10+;.
What are the key properties of 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine?
1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine has a molecular weight of 400.44 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine is sourced from PubChem (CID 172928678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).