2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone

C16H21NO5 — CID 12630327

IUPAC2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
SMILESCOc1cc(C(=O)CC2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h9-11H,3-8H2,1-2H3
InChIKeyKDZUBTJKHVXMKV-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.77
Rot. Bonds6

About 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone

2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone (PubChem CID 12630327) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
PubChem CID12630327
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
SMILESCOc1cc(C(=O)CC2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h9-11H,3-8H2,1-2H3
InChIKeyKDZUBTJKHVXMKV-UHFFFAOYSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
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-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
N-cyclohexyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 24632569
N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone?
The IUPAC name of 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone (CID 12630327) is 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone is COc1cc(C(=O)CC2CCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone?
The InChIKey is KDZUBTJKHVXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone?
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone has a molecular weight of 307.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone is sourced from PubChem (CID 12630327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).