1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene

C18H25NO4 — CID 23141922

IUPAC1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene
SMILESCOc1cc(C2=CC(C)(C)CC(C)(C)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H25NO4/c1-17(2)9-12(10-18(3,4)11-17)13-7-15(22-5)16(23-6)8-14(13)19(20)21/h7-9H,10-11H2,1-6H3
InChIKeyXDMZTIAMKMWDBT-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.84
Rot. Bonds4

About 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene

1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene (PubChem CID 23141922) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene
PubChem CID23141922
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene
SMILESCOc1cc(C2=CC(C)(C)CC(C)(C)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H25NO4/c1-17(2)9-12(10-18(3,4)11-17)13-7-15(22-5)16(23-6)8-14(13)19(20)21/h7-9H,10-11H2,1-6H3
InChIKeyXDMZTIAMKMWDBT-UHFFFAOYSA-N
XLogP4.84
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
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

4-methoxy-1-[4-nitro-3-(3,3,5,5-tetramethylcyclohexen-1-yl)phenyl]piperidine
CID 23142555
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CID 171983335
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
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CID 141498547
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
2-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxyquinoline
CID 12695180
2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde
CID 87405399
5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
CID 51063963
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
CID 2253092
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene?
The IUPAC name of 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene (CID 23141922) is 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene.
What is the SMILES notation for 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene?
The canonical SMILES for 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene is COc1cc(C2=CC(C)(C)CC(C)(C)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene?
The InChIKey is XDMZTIAMKMWDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2)9-12(10-18(3,4)11-17)13-7-15(22-5)16(23-6)8-14(13)19(20)21/h7-9H,10-11H2,1-6H3.
What are the key properties of 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene?
1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene has a molecular weight of 319.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene is sourced from PubChem (CID 23141922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).