3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile

C9H10ClNO — CID 155478815

IUPAC3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile
SMILESCC1(Cl)C(=O)CC12CC(C#N)C2
InChIInChI=1S/C9H10ClNO/c1-8(10)7(12)4-9(8)2-6(3-9)5-11/h6H,2-4H2,1H3
InChIKeyUTNHLNSDOMSNRT-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.88
Rot. Bonds

About 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile

3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile (PubChem CID 155478815) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile
PubChem CID155478815
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile
SMILESCC1(Cl)C(=O)CC12CC(C#N)C2
InChIInChI=1S/C9H10ClNO/c1-8(10)7(12)4-9(8)2-6(3-9)5-11/h6H,2-4H2,1H3
InChIKeyUTNHLNSDOMSNRT-UHFFFAOYSA-N
XLogP1.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile?
The IUPAC name of 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile (CID 155478815) is 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile is CC1(Cl)C(=O)CC12CC(C#N)C2.
What is the InChIKey of 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile?
The InChIKey is UTNHLNSDOMSNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-8(10)7(12)4-9(8)2-6(3-9)5-11/h6H,2-4H2,1H3.
What are the key properties of 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile?
3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile has a molecular weight of 183.64 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 155478815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).