2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

C12H18N4O3 — CID 82148335

IUPAC2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
SMILESN#CCN1C(=O)NC2(CCN(CCCO)CC2)C1=O
InChIInChI=1S/C12H18N4O3/c13-4-8-16-10(18)12(14-11(16)19)2-6-15(7-3-12)5-1-9-17/h17H,1-3,5-9H2,(H,14,19)
InChIKeyWJURZUULLRNXFO-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.72
Rot. Bonds4

About 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (PubChem CID 82148335) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
PubChem CID82148335
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
SMILESN#CCN1C(=O)NC2(CCN(CCCO)CC2)C1=O
InChIInChI=1S/C12H18N4O3/c13-4-8-16-10(18)12(14-11(16)19)2-6-15(7-3-12)5-1-9-17/h17H,1-3,5-9H2,(H,14,19)
InChIKeyWJURZUULLRNXFO-UHFFFAOYSA-N
XLogP-0.72
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 82148098
5-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
CID 82149052
2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide
CID 82148934
2-[8-(2-methylprop-2-enyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 82148331
2-(2,4-dioxo-8-prop-2-enyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetonitrile
CID 82148319
2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 94753367
3-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-methylpropanenitrile
CID 82148265
3-(3-hydroxypropyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 43509729
2-[3-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-methylacetamide
CID 82148824
3-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanenitrile
CID 82148651
2-(8-hexyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 94752309
3-(2-hydroxyethyl)-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82148756

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The IUPAC name of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (CID 82148335) is 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.
What is the SMILES notation for 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The canonical SMILES for 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is N#CCN1C(=O)NC2(CCN(CCCO)CC2)C1=O.
What is the InChIKey of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
The InChIKey is WJURZUULLRNXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c13-4-8-16-10(18)12(14-11(16)19)2-6-15(7-3-12)5-1-9-17/h17H,1-3,5-9H2,(H,14,19).
What are the key properties of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?
2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile has a molecular weight of 266.30 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is sourced from PubChem (CID 82148335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).