cyclohexyl 2-(4-methyl-2-nitroanilino)acetate

C15H20N2O4 — CID 133389893

IUPACcyclohexyl 2-(4-methyl-2-nitroanilino)acetate
SMILESCc1ccc(NCC(=O)OC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-7-8-13(14(9-11)17(19)20)16-10-15(18)21-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3
InChIKeyPSZJRCLYTVIOMZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.19
Rot. Bonds5

About cyclohexyl 2-(4-methyl-2-nitroanilino)acetate

cyclohexyl 2-(4-methyl-2-nitroanilino)acetate (PubChem CID 133389893) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is cyclohexyl 2-(4-methyl-2-nitroanilino)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(4-methyl-2-nitroanilino)acetate
PubChem CID133389893
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namecyclohexyl 2-(4-methyl-2-nitroanilino)acetate
SMILESCc1ccc(NCC(=O)OC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-7-8-13(14(9-11)17(19)20)16-10-15(18)21-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3
InChIKeyPSZJRCLYTVIOMZ-UHFFFAOYSA-N
XLogP3.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate
CID 133428758
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
CID 115671735
cyclobutyl 2-(4-methylanilino)acetate
CID 62217583
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
CID 104913031
2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 26416386

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(4-methyl-2-nitroanilino)acetate?
The IUPAC name of cyclohexyl 2-(4-methyl-2-nitroanilino)acetate (CID 133389893) is cyclohexyl 2-(4-methyl-2-nitroanilino)acetate.
What is the SMILES notation for cyclohexyl 2-(4-methyl-2-nitroanilino)acetate?
The canonical SMILES for cyclohexyl 2-(4-methyl-2-nitroanilino)acetate is Cc1ccc(NCC(=O)OC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of cyclohexyl 2-(4-methyl-2-nitroanilino)acetate?
The InChIKey is PSZJRCLYTVIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-7-8-13(14(9-11)17(19)20)16-10-15(18)21-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3.
What are the key properties of cyclohexyl 2-(4-methyl-2-nitroanilino)acetate?
cyclohexyl 2-(4-methyl-2-nitroanilino)acetate has a molecular weight of 292.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(4-methyl-2-nitroanilino)acetate is sourced from PubChem (CID 133389893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).