(5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile

C9H13N3O — CID 163407658

IUPAC(5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile
SMILESCC1C[C@]2(CCN(C#N)C2)C(=O)N1
InChIInChI=1S/C9H13N3O/c1-7-4-9(8(13)11-7)2-3-12(5-9)6-10/h7H,2-5H2,1H3,(H,11,13)/t7?,9-/m0/s1
InChIKeyQJSGPSYFYHOZNH-NETXQHHPSA-N
MW179.22 g/mol
LogP0.07
Rot. Bonds

About (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile

(5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile (PubChem CID 163407658) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile.

Molecular Properties

Compound Name(5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile
PubChem CID163407658
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name(5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile
SMILESCC1C[C@]2(CCN(C#N)C2)C(=O)N1
InChIInChI=1S/C9H13N3O/c1-7-4-9(8(13)11-7)2-3-12(5-9)6-10/h7H,2-5H2,1H3,(H,11,13)/t7?,9-/m0/s1
InChIKeyQJSGPSYFYHOZNH-NETXQHHPSA-N
XLogP0.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile?
The IUPAC name of (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile (CID 163407658) is (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile.
What is the SMILES notation for (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile?
The canonical SMILES for (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile is CC1C[C@]2(CCN(C#N)C2)C(=O)N1.
What is the InChIKey of (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile?
The InChIKey is QJSGPSYFYHOZNH-NETXQHHPSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7-4-9(8(13)11-7)2-3-12(5-9)6-10/h7H,2-5H2,1H3,(H,11,13)/t7?,9-/m0/s1.
What are the key properties of (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile?
(5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile is sourced from PubChem (CID 163407658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).