5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one

C5H4ClNOSn — CID 139996058

IUPAC5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one
SMILESCN1C(=O)C2(Cl)C3=[Sn]2C31
InChIInChI=1S/C5H4ClNO.Sn/c1-7-3-2-4(6)5(7)8;/h3H,1H3;
InChIKeyJLLAFCSRESSAHQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.84
Rot. Bonds

About 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one

5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one (PubChem CID 139996058) has the molecular formula C5H4ClNOSn and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one.

Molecular Properties

Compound Name5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one
PubChem CID139996058
Molecular FormulaC5H4ClNOSn
Molecular Weight248.26 g/mol
Exact Mass248.90
IUPAC Name5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one
SMILESCN1C(=O)C2(Cl)C3=[Sn]2C31
InChIInChI=1S/C5H4ClNO.Sn/c1-7-3-2-4(6)5(7)8;/h3H,1H3;
InChIKeyJLLAFCSRESSAHQ-UHFFFAOYSA-N
XLogP-0.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one?
The IUPAC name of 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one (CID 139996058) is 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one.
What is the SMILES notation for 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one?
The canonical SMILES for 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one is CN1C(=O)C2(Cl)C3=[Sn]2C31.
What is the InChIKey of 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one?
The InChIKey is JLLAFCSRESSAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO.Sn/c1-7-3-2-4(6)5(7)8;/h3H,1H3;.
What are the key properties of 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one?
5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one has a molecular weight of 248.26 g/mol, XLogP of -0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-3-aza-1-stannatricyclo[3.1.0.02,6]hex-1(6)-en-4-one is sourced from PubChem (CID 139996058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).