1-(4-nitrophenyl)-3-(oxetan-3-yl)urea

C10H11N3O4 — CID 113415274

IUPAC1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1COC1
InChIInChI=1S/C10H11N3O4/c14-10(12-8-5-17-6-8)11-7-1-3-9(4-2-7)13(15)16/h1-4,8H,5-6H2,(H2,11,12,14)
InChIKeyQVRYNZIEOUXKAW-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.12
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea

1-(4-nitrophenyl)-3-(oxetan-3-yl)urea (PubChem CID 113415274) has the molecular formula C10H11N3O4 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
PubChem CID113415274
Molecular FormulaC10H11N3O4
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1COC1
InChIInChI=1S/C10H11N3O4/c14-10(12-8-5-17-6-8)11-7-1-3-9(4-2-7)13(15)16/h1-4,8H,5-6H2,(H2,11,12,14)
InChIKeyQVRYNZIEOUXKAW-UHFFFAOYSA-N
XLogP1.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
CID 108915764
1-(4-nitrophenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 25023344
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
CID 3767505
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
[(3S)-oxolan-3-yl] N-(4-nitrophenyl)carbamate
CID 20775674
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea (CID 113415274) is 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)NC1COC1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea?
The InChIKey is QVRYNZIEOUXKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c14-10(12-8-5-17-6-8)11-7-1-3-9(4-2-7)13(15)16/h1-4,8H,5-6H2,(H2,11,12,14).
What are the key properties of 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea?
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea has a molecular weight of 237.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(oxetan-3-yl)urea is sourced from PubChem (CID 113415274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).