(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride

C9H13Cl2NO2 — CID 11075479

IUPAC(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
SMILESO=C1O[C@@H]2CC[NH+]3CCC[C@@]1(Cl)[C@H]23.[Cl-]
InChIInChI=1S/C9H12ClNO2.ClH/c10-9-3-1-4-11-5-2-6(7(9)11)13-8(9)12;/h6-7H,1-5H2;1H/t6-,7+,9-;/m1./s1
InChIKeyYEPINNKGNVBMOL-GJRYXAKSSA-N
MW238.11 g/mol
LogP-3.66
Rot. Bonds

About (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride

(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride (PubChem CID 11075479) has the molecular formula C9H13Cl2NO2 and a molecular weight of 238.11 g/mol. Its IUPAC name is (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride.

Molecular Properties

Compound Name(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
PubChem CID11075479
Molecular FormulaC9H13Cl2NO2
Molecular Weight238.11 g/mol
Exact Mass237.03
IUPAC Name(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
SMILESO=C1O[C@@H]2CC[NH+]3CCC[C@@]1(Cl)[C@H]23.[Cl-]
InChIInChI=1S/C9H12ClNO2.ClH/c10-9-3-1-4-11-5-2-6(7(9)11)13-8(9)12;/h6-7H,1-5H2;1H/t6-,7+,9-;/m1./s1
InChIKeyYEPINNKGNVBMOL-GJRYXAKSSA-N
XLogP-3.66
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 5-3.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
The IUPAC name of (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride (CID 11075479) is (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride.
What is the SMILES notation for (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
The canonical SMILES for (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride is O=C1O[C@@H]2CC[NH+]3CCC[C@@]1(Cl)[C@H]23.[Cl-].
What is the InChIKey of (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
The InChIKey is YEPINNKGNVBMOL-GJRYXAKSSA-N. The full InChI is InChI=1S/C9H12ClNO2.ClH/c10-9-3-1-4-11-5-2-6(7(9)11)13-8(9)12;/h6-7H,1-5H2;1H/t6-,7+,9-;/m1./s1.
What are the key properties of (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride has a molecular weight of 238.11 g/mol, XLogP of -3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride is sourced from PubChem (CID 11075479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).