1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea

C13H15N3O4 — CID 43652930

IUPAC1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
SMILESO=C1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H15N3O4/c17-12-7-3-10(4-8-12)15-13(18)14-9-1-5-11(6-2-9)16(19)20/h1-2,5-6,10H,3-4,7-8H2,(H2,14,15,18)
InChIKeyYLLJSONMPODNGP-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.23
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea

1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea (PubChem CID 43652930) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
PubChem CID43652930
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
SMILESO=C1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H15N3O4/c17-12-7-3-10(4-8-12)15-13(18)14-9-1-5-11(6-2-9)16(19)20/h1-2,5-6,10H,3-4,7-8H2,(H2,14,15,18)
InChIKeyYLLJSONMPODNGP-UHFFFAOYSA-N
XLogP2.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.23
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-(oxetan-3-yl)urea
CID 113415274
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-(3,4-dichlorophenyl)-3-(4-oxocyclohexyl)urea
CID 43652933
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172
1-cyclopropyl-3-(2-hydroxy-4-nitrophenyl)urea
CID 107745859
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
CID 108915764
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
CID 3767505
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
N-cyclopropyl-4-(cyclopropylcarbamoylamino)benzamide
CID 17180568

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea (CID 43652930) is 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea is O=C1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea?
The InChIKey is YLLJSONMPODNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-12-7-3-10(4-8-12)15-13(18)14-9-1-5-11(6-2-9)16(19)20/h1-2,5-6,10H,3-4,7-8H2,(H2,14,15,18).
What are the key properties of 1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea?
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea has a molecular weight of 277.28 g/mol, XLogP of 2.23, 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-(4-oxocyclohexyl)urea is sourced from PubChem (CID 43652930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).