1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone

C12H12ClNO3 — CID 15650135

IUPAC1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone
SMILESC[C@@]12OO[C@]1(C)c1ccccc1N2C(=O)CCl
InChIInChI=1S/C12H12ClNO3/c1-11-8-5-3-4-6-9(8)14(10(15)7-13)12(11,2)17-16-11/h3-6H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyHICFHKXPDNFQTB-VXGBXAGGSA-N
MW253.69 g/mol
LogP2.17
Rot. Bonds1

About 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone

1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone (PubChem CID 15650135) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone
PubChem CID15650135
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone
SMILESC[C@@]12OO[C@]1(C)c1ccccc1N2C(=O)CCl
InChIInChI=1S/C12H12ClNO3/c1-11-8-5-3-4-6-9(8)14(10(15)7-13)12(11,2)17-16-11/h3-6H,7H2,1-2H3/t11-,12-/m1/s1
InChIKeyHICFHKXPDNFQTB-VXGBXAGGSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone?
The IUPAC name of 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone (CID 15650135) is 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone?
The canonical SMILES for 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone is C[C@@]12OO[C@]1(C)c1ccccc1N2C(=O)CCl.
What is the InChIKey of 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone?
The InChIKey is HICFHKXPDNFQTB-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-11-8-5-3-4-6-9(8)14(10(15)7-13)12(11,2)17-16-11/h3-6H,7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone?
1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone has a molecular weight of 253.69 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2aR,7bR)-2a,7b-dimethyldioxeto[3,4-b]indol-3-yl]-2-chloroethanone is sourced from PubChem (CID 15650135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).