2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone

C20H22N2O6 — CID 139941577

IUPAC2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(OC1C=CC=CC1([N+](=O)[O-])[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H22N2O6/c23-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)28-17-13-7-8-14-20(17,21(24)25)22(26)27/h1,3-4,7-10,13-14,16-17,19H,2,5-6,11-12H2
InChIKeyAUYJDRWAFXHWQT-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.58
Rot. Bonds7

About 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone

2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone (PubChem CID 139941577) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone.

Molecular Properties

Compound Name2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone
PubChem CID139941577
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone
SMILESO=C(c1ccccc1)C(OC1C=CC=CC1([N+](=O)[O-])[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H22N2O6/c23-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)28-17-13-7-8-14-20(17,21(24)25)22(26)27/h1,3-4,7-10,13-14,16-17,19H,2,5-6,11-12H2
InChIKeyAUYJDRWAFXHWQT-UHFFFAOYSA-N
XLogP3.58
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515
2-cyclopentyl-3-oxo-3-phenylpropanoic acid
CID 174799211
(3S)-3-[(2S)-1-oxo-1-phenylpropan-2-yl]cyclohexan-1-one
CID 10353801
[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate
CID 118054120
(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 160596200
2-amino-2-cyclobutyl-1-phenylethanone
CID 54531092
(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine
CID 124639754
diphenyl 2-cyclopentylpropanedioate
CID 102478722
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
(1-cyclohexyl-2-oxo-2-phenylethyl) 2-(3-ethoxyphenyl)benzoate;methane
CID 158464094
2-[(1S,2R)-2-hydroxycyclohexyl]-1-phenylpropan-1-one
CID 101241233

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone?
The IUPAC name of 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone (CID 139941577) is 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone.
What is the SMILES notation for 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone?
The canonical SMILES for 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone is O=C(c1ccccc1)C(OC1C=CC=CC1([N+](=O)[O-])[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone?
The InChIKey is AUYJDRWAFXHWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)28-17-13-7-8-14-20(17,21(24)25)22(26)27/h1,3-4,7-10,13-14,16-17,19H,2,5-6,11-12H2.
What are the key properties of 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone?
2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone has a molecular weight of 386.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone is sourced from PubChem (CID 139941577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).