1-cyclooctyl-3-(3-nitrophenyl)urea

C15H21N3O3 — CID 24819106

IUPAC1-cyclooctyl-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1CCCCCCC1
InChIInChI=1S/C15H21N3O3/c19-15(16-12-7-4-2-1-3-5-8-12)17-13-9-6-10-14(11-13)18(20)21/h6,9-12H,1-5,7-8H2,(H2,16,17,19)
InChIKeyMSDHQMGFSHFUJW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.83
Rot. Bonds3

About 1-cyclooctyl-3-(3-nitrophenyl)urea

1-cyclooctyl-3-(3-nitrophenyl)urea (PubChem CID 24819106) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-cyclooctyl-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-cyclooctyl-3-(3-nitrophenyl)urea
PubChem CID24819106
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-cyclooctyl-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)NC1CCCCCCC1
InChIInChI=1S/C15H21N3O3/c19-15(16-12-7-4-2-1-3-5-8-12)17-13-9-6-10-14(11-13)18(20)21/h6,9-12H,1-5,7-8H2,(H2,16,17,19)
InChIKeyMSDHQMGFSHFUJW-UHFFFAOYSA-N
XLogP3.83
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.83
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-cyclooctyl-3-(3-nitrophenyl)urea?
The IUPAC name of 1-cyclooctyl-3-(3-nitrophenyl)urea (CID 24819106) is 1-cyclooctyl-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-cyclooctyl-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-cyclooctyl-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(3-nitrophenyl)urea?
The InChIKey is MSDHQMGFSHFUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-15(16-12-7-4-2-1-3-5-8-12)17-13-9-6-10-14(11-13)18(20)21/h6,9-12H,1-5,7-8H2,(H2,16,17,19).
What are the key properties of 1-cyclooctyl-3-(3-nitrophenyl)urea?
1-cyclooctyl-3-(3-nitrophenyl)urea has a molecular weight of 291.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(3-nitrophenyl)urea is sourced from PubChem (CID 24819106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).