(5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate

C17H22N2O6 — CID 565689

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H22N2O6/c1-10(2)15-5-4-11(3)6-16(15)25-17(20)12-7-13(18(21)22)9-14(8-12)19(23)24/h7-11,15-16H,4-6H2,1-3H3
InChIKeyQCZMOPJAAJJHSZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.12
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate

(5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate (PubChem CID 565689) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate
PubChem CID565689
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H22N2O6/c1-10(2)15-5-4-11(3)6-16(15)25-17(20)12-7-13(18(21)22)9-14(8-12)19(23)24/h7-11,15-16H,4-6H2,1-3H3
InChIKeyQCZMOPJAAJJHSZ-UHFFFAOYSA-N
XLogP4.12
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate (CID 565689) is (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate is CC1CCC(C(C)C)C(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate?
The InChIKey is QCZMOPJAAJJHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-10(2)15-5-4-11(3)6-16(15)25-17(20)12-7-13(18(21)22)9-14(8-12)19(23)24/h7-11,15-16H,4-6H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate has a molecular weight of 350.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 3,5-dinitrobenzoate is sourced from PubChem (CID 565689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).