1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene

C17H21NO2 — CID 10423330

IUPAC1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene
SMILESC=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO2/c1-12-9-13(2)16(17(3,4)11-12)10-14-5-7-15(8-6-14)18(19)20/h5-9,16H,2,10-11H2,1,3-4H3
InChIKeyRUBRWONSGNOQIS-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.69
Rot. Bonds3

About 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene

1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene (PubChem CID 10423330) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene.

Molecular Properties

Compound Name1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene
PubChem CID10423330
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene
SMILESC=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO2/c1-12-9-13(2)16(17(3,4)11-12)10-14-5-7-15(8-6-14)18(19)20/h5-9,16H,2,10-11H2,1,3-4H3
InChIKeyRUBRWONSGNOQIS-UHFFFAOYSA-N
XLogP4.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-Nitro-1,1'-biphenyl
CID 7114
4-Nitrotoluene
CID 7473
4-Nitro-o-xylene
CID 7440
4,4'-Dinitro-1,1'-biphenyl
CID 15216
2-Nitrobiphenyl
CID 6829
4-Nitro-m-xylene
CID 6991
4-Nitrostilbene
CID 639659
1,2-Bis(4-nitrophenyl)ethane
CID 69776
1,6-Bis(4-nitrophenyl)-1,3,5-hexatriene
CID 6177872
4-Amino-4'-nitrobiphenyl
CID 14593
4-Iodo-4'-nitro-1,1'-biphenyl
CID 120142
Tris(4-nitrophenyl)methane
CID 223402

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene?
The IUPAC name of 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene (CID 10423330) is 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene.
What is the SMILES notation for 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene?
The canonical SMILES for 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene is C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene?
The InChIKey is RUBRWONSGNOQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-9-13(2)16(17(3,4)11-12)10-14-5-7-15(8-6-14)18(19)20/h5-9,16H,2,10-11H2,1,3-4H3.
What are the key properties of 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene?
1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene has a molecular weight of 271.36 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-3-methylidene-4-[(4-nitrophenyl)methyl]cyclohexene is sourced from PubChem (CID 10423330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).