(1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate

C16H17NO4 — CID 122377369

IUPAC(1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C16H17NO4/c1-16(9-5-2-6-10-16)15(20)21-17-13(18)11-7-3-4-8-12(11)14(17)19/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyPHXBFYQKFSVMCN-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.71
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate

(1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate (PubChem CID 122377369) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate
PubChem CID122377369
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate
SMILESCC1(C(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1
InChIInChI=1S/C16H17NO4/c1-16(9-5-2-6-10-16)15(20)21-17-13(18)11-7-3-4-8-12(11)14(17)19/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyPHXBFYQKFSVMCN-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate (CID 122377369) is (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate is CC1(C(=O)ON2C(=O)c3ccccc3C2=O)CCCCC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate?
The InChIKey is PHXBFYQKFSVMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(9-5-2-6-10-16)15(20)21-17-13(18)11-7-3-4-8-12(11)14(17)19/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate?
(1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 122377369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).