1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea

C14H19N3O3 — CID 11076727

IUPAC1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)NC1CCCCC1
InChIInChI=1S/C14H19N3O3/c18-14(16-12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)17(19)20/h6-9,12H,1-5,10H2,(H2,15,16,18)
InChIKeyUVNQTTUTDVVUIQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.73
Rot. Bonds4

About 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea

1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea (PubChem CID 11076727) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea
PubChem CID11076727
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)NC1CCCCC1
InChIInChI=1S/C14H19N3O3/c18-14(16-12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)17(19)20/h6-9,12H,1-5,10H2,(H2,15,16,18)
InChIKeyUVNQTTUTDVVUIQ-UHFFFAOYSA-N
XLogP2.73
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea (CID 11076727) is 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea is O=C(NCc1ccc([N+](=O)[O-])cc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea?
The InChIKey is UVNQTTUTDVVUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-14(16-12-4-2-1-3-5-12)15-10-11-6-8-13(9-7-11)17(19)20/h6-9,12H,1-5,10H2,(H2,15,16,18).
What are the key properties of 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea?
1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea has a molecular weight of 277.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-nitrophenyl)methyl]urea is sourced from PubChem (CID 11076727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).