2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one

C8H11ClN2O — CID 170353552

IUPAC2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1NC(CCl)=NC12CCCC2
InChIInChI=1S/C8H11ClN2O/c9-5-6-10-7(12)8(11-6)3-1-2-4-8/h1-5H2,(H,10,11,12)
InChIKeyOBZJDMNLUWFSJE-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.07
Rot. Bonds1

About 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one

2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 170353552) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID170353552
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1NC(CCl)=NC12CCCC2
InChIInChI=1S/C8H11ClN2O/c9-5-6-10-7(12)8(11-6)3-1-2-4-8/h1-5H2,(H,10,11,12)
InChIKeyOBZJDMNLUWFSJE-UHFFFAOYSA-N
XLogP1.07
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 82999321
1-(chloromethyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130008709
2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride
CID 138707075
3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone
CID 71358860
benzyl 2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 170353572
2-(4-oxo-1,3-diazaspiro[4.5]dec-1-en-2-yl)pyridine-3-carboxylic acid
CID 13474730
1,2,3-triazaspiro[4.5]decan-4-one;hydrochloride
CID 140987307
N-methyl-2-(2-methylpropyl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 50965222
N-methyl-2-(4-oxo-1,3-diazaspiro[4.5]dec-1-en-2-yl)benzamide
CID 13422401
8-(3-chloro-5-fluorobenzoyl)-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46982611
2-amino-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-1-en-4-one
CID 82996602
2-(tert-butylamino)-9-methyl-1,3,9-triazaspiro[4.6]undec-1-en-4-one
CID 82998531

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one (CID 170353552) is 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one is O=C1NC(CCl)=NC12CCCC2.
What is the InChIKey of 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is OBZJDMNLUWFSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c9-5-6-10-7(12)8(11-6)3-1-2-4-8/h1-5H2,(H,10,11,12).
What are the key properties of 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 186.64 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 170353552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).