2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene

C18H23NO2 — CID 10827013

IUPAC2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene
SMILESC=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H23NO2/c1-12-8-13(2)16(18(4,5)11-12)10-15-6-7-17(19(20)21)14(3)9-15/h6-9,16H,2,10-11H2,1,3-5H3
InChIKeyARDKBOYBRBHJCL-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.99
Rot. Bonds3

About 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene

2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene (PubChem CID 10827013) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene.

Molecular Properties

Compound Name2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene
PubChem CID10827013
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene
SMILESC=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H23NO2/c1-12-8-13(2)16(18(4,5)11-12)10-15-6-7-17(19(20)21)14(3)9-15/h6-9,16H,2,10-11H2,1,3-5H3
InChIKeyARDKBOYBRBHJCL-UHFFFAOYSA-N
XLogP4.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene?
The IUPAC name of 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene (CID 10827013) is 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene.
What is the SMILES notation for 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene?
The canonical SMILES for 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene is C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene?
The InChIKey is ARDKBOYBRBHJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12-8-13(2)16(18(4,5)11-12)10-15-6-7-17(19(20)21)14(3)9-15/h6-9,16H,2,10-11H2,1,3-5H3.
What are the key properties of 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene?
2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene has a molecular weight of 285.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitro-4-[(4,6,6-trimethyl-2-methylidenecyclohex-3-en-1-yl)methyl]benzene is sourced from PubChem (CID 10827013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).