[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

C17H21ClN2O5 — CID 7840698

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H21ClN2O5/c18-14-10-13(20(23)24)7-8-15(14)19-16(21)11-25-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,19,21)
InChIKeyMXYOQSKHPLYGFL-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.09
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 7840698) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID7840698
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H21ClN2O5/c18-14-10-13(20(23)24)7-8-15(14)19-16(21)11-25-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,19,21)
InChIKeyMXYOQSKHPLYGFL-UHFFFAOYSA-N
XLogP4.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.09
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

[2-(2,4-dichloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751603
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751589
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4281873
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442805
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18226281
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654745
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (CID 7840698) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is O=C(COC(=O)CCC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is MXYOQSKHPLYGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c18-14-10-13(20(23)24)7-8-15(14)19-16(21)11-25-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,19,21).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 368.82 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is sourced from PubChem (CID 7840698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).