[(Z)-1-(3-nitrophenyl)butylideneamino]urea

C11H14N4O3 — CID 9017207

IUPAC[(Z)-1-(3-nitrophenyl)butylideneamino]urea
SMILESCCC/C(=N/NC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O3/c1-2-4-10(13-14-11(12)16)8-5-3-6-9(7-8)15(17)18/h3,5-7H,2,4H2,1H3,(H3,12,14,16)/b13-10-
InChIKeyNNNYLJQOHUTSKY-RAXLEYEMSA-N
MW250.26 g/mol
LogP1.77
Rot. Bonds5

About [(Z)-1-(3-nitrophenyl)butylideneamino]urea

[(Z)-1-(3-nitrophenyl)butylideneamino]urea (PubChem CID 9017207) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is [(Z)-1-(3-nitrophenyl)butylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-(3-nitrophenyl)butylideneamino]urea
PubChem CID9017207
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name[(Z)-1-(3-nitrophenyl)butylideneamino]urea
SMILESCCC/C(=N/NC(N)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O3/c1-2-4-10(13-14-11(12)16)8-5-3-6-9(7-8)15(17)18/h3,5-7H,2,4H2,1H3,(H3,12,14,16)/b13-10-
InChIKeyNNNYLJQOHUTSKY-RAXLEYEMSA-N
XLogP1.77
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
1-methyl-3-[(Z)-1-(3-nitrophenyl)butylideneamino]thiourea
CID 9071443
1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
CID 172928678
N,N'-bis[1-(3-nitrophenyl)propylideneamino]hexanediamide
CID 3943265
methyl N-[1-(3-nitrophenyl)propylideneamino]carbamate
CID 91942410
(R)-2-methyl-N-[1-(3-nitrophenyl)butylidene]propane-2-sulfinamide
CID 86661857
[(Z)-[2-amino-1-(3-nitrophenyl)ethylidene]amino]thiourea;hydrobromide
CID 73355257
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
1-(3-nitrophenyl)hexan-1-one
CID 12026868
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(3-nitrophenyl)butylideneamino]urea?
The IUPAC name of [(Z)-1-(3-nitrophenyl)butylideneamino]urea (CID 9017207) is [(Z)-1-(3-nitrophenyl)butylideneamino]urea.
What is the SMILES notation for [(Z)-1-(3-nitrophenyl)butylideneamino]urea?
The canonical SMILES for [(Z)-1-(3-nitrophenyl)butylideneamino]urea is CCC/C(=N/NC(N)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-1-(3-nitrophenyl)butylideneamino]urea?
The InChIKey is NNNYLJQOHUTSKY-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-4-10(13-14-11(12)16)8-5-3-6-9(7-8)15(17)18/h3,5-7H,2,4H2,1H3,(H3,12,14,16)/b13-10-.
What are the key properties of [(Z)-1-(3-nitrophenyl)butylideneamino]urea?
[(Z)-1-(3-nitrophenyl)butylideneamino]urea has a molecular weight of 250.26 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(3-nitrophenyl)butylideneamino]urea is sourced from PubChem (CID 9017207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).