2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide

C16H21ClN2O4 — CID 11920384

IUPAC2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21ClN2O4/c1-10-4-3-5-13(11(10)2)18-16(20)9-23-15-7-6-12(17)8-14(15)19(21)22/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,18,20)/t10-,11-,13+/m1/s1
InChIKeyNGYPEHIGJOVDMW-WZRBSPASSA-N
MW340.81 g/mol
LogP3.57
Rot. Bonds5

About 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide

2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11920384) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11920384
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21ClN2O4/c1-10-4-3-5-13(11(10)2)18-16(20)9-23-15-7-6-12(17)8-14(15)19(21)22/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,18,20)/t10-,11-,13+/m1/s1
InChIKeyNGYPEHIGJOVDMW-WZRBSPASSA-N
XLogP3.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11919791
N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3518682
5-chloro-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 9362464
5-chloro-2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 11939659
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8561598
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 11925852
2-(2,3-dichlorophenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11915896
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
2-(3,5-dichlorophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11906049
2-(2-chloro-4-nitrophenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7865886
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7865889

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 11920384) is 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is NGYPEHIGJOVDMW-WZRBSPASSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10-4-3-5-13(11(10)2)18-16(20)9-23-15-7-6-12(17)8-14(15)19(21)22/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,18,20)/t10-,11-,13+/m1/s1.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 340.81 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11920384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).