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

C13H17N3O3 — CID 114552539

IUPAC1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
SMILESCC1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-9-2-3-11(8-9)15-13(17)14-10-4-6-12(7-5-10)16(18)19/h4-7,9,11H,2-3,8H2,1H3,(H2,14,15,17)
InChIKeyMGAURLUSMDHMQF-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.90
Rot. Bonds3

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

1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea (PubChem CID 114552539) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
PubChem CID114552539
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
SMILESCC1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-9-2-3-11(8-9)15-13(17)14-10-4-6-12(7-5-10)16(18)19/h4-7,9,11H,2-3,8H2,1H3,(H2,14,15,17)
InChIKeyMGAURLUSMDHMQF-UHFFFAOYSA-N
XLogP2.90
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.90
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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Related Compounds

1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
1-[4-(1-hydroxyethyl)phenyl]-3-(3-methylcyclopentyl)urea
CID 114539712
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 91936818
N-[(1S,3S)-3-methylcyclopentyl]-2-[(4-nitrophenyl)sulfonylamino]acetamide
CID 124679803
1-(4-chlorophenyl)-3-(3-methylcyclohexyl)urea
CID 3710204
2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzamide
CID 114545572
1-[(1R,3R)-3-methylcyclohexyl]-3-phenylurea
CID 41098100
4-methyl-N-(4-nitrophenyl)piperidine-2-carboxamide
CID 114422736
2-[methyl-(4-methylcyclohexyl)amino]-N-(4-nitrophenyl)acetamide
CID 55381834
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea
CID 39388369

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea (CID 114552539) is 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea is CC1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea?
The InChIKey is MGAURLUSMDHMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-2-3-11(8-9)15-13(17)14-10-4-6-12(7-5-10)16(18)19/h4-7,9,11H,2-3,8H2,1H3,(H2,14,15,17).
What are the key properties of 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea?
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea has a molecular weight of 263.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 114552539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).