[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate

C18H22N2O6 — CID 139091462

IUPAC[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate
SMILESC=C1[C@H](C)CC[C@@H](C(C)C)[C@@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O6/c1-10(2)16-6-5-11(3)12(4)17(16)26-18(21)13-7-14(19(22)23)9-15(8-13)20(24)25/h7-11,16-17H,4-6H2,1-3H3/t11-,16+,17-/m1/s1
InChIKeySSXADXULLYVORI-ZTFRIQLXSA-N
MW362.38 g/mol
LogP4.29
Rot. Bonds5

About [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate

[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate (PubChem CID 139091462) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate
PubChem CID139091462
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate
SMILESC=C1[C@H](C)CC[C@@H](C(C)C)[C@@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O6/c1-10(2)16-6-5-11(3)12(4)17(16)26-18(21)13-7-14(19(22)23)9-15(8-13)20(24)25/h7-11,16-17H,4-6H2,1-3H3/t11-,16+,17-/m1/s1
InChIKeySSXADXULLYVORI-ZTFRIQLXSA-N
XLogP4.29
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate (CID 139091462) is [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate is C=C1[C@H](C)CC[C@@H](C(C)C)[C@@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is SSXADXULLYVORI-ZTFRIQLXSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-10(2)16-6-5-11(3)12(4)17(16)26-18(21)13-7-14(19(22)23)9-15(8-13)20(24)25/h7-11,16-17H,4-6H2,1-3H3/t11-,16+,17-/m1/s1.
What are the key properties of [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate?
[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 362.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139091462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).