(5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate

C17H23NO4 — CID 71594484

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H23NO4/c1-11(2)15-8-7-12(3)9-16(15)22-17(19)13-5-4-6-14(10-13)18(20)21/h4-6,10-12,15-16H,7-9H2,1-3H3
InChIKeyXDLKKWOKJHGQJI-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.21
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate

(5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate (PubChem CID 71594484) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate
PubChem CID71594484
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H23NO4/c1-11(2)15-8-7-12(3)9-16(15)22-17(19)13-5-4-6-14(10-13)18(20)21/h4-6,10-12,15-16H,7-9H2,1-3H3
InChIKeyXDLKKWOKJHGQJI-UHFFFAOYSA-N
XLogP4.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate (CID 71594484) is (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate is CC1CCC(C(C)C)C(OC(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate?
The InChIKey is XDLKKWOKJHGQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(2)15-8-7-12(3)9-16(15)22-17(19)13-5-4-6-14(10-13)18(20)21/h4-6,10-12,15-16H,7-9H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate has a molecular weight of 305.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 3-nitrobenzoate is sourced from PubChem (CID 71594484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).