3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one

C12H21N5O — CID 143469327

IUPAC3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one
SMILESCCCCCCCCn1cc2c(=O)[nH]c(N)nn21
InChIInChI=1S/C12H21N5O/c1-2-3-4-5-6-7-8-16-9-10-11(18)14-12(13)15-17(10)16/h9H,2-8H2,1H3,(H3,13,14,15,18)
InChIKeyRZEJKVWKSWRPLV-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.77
Rot. Bonds7

About 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one

3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one (PubChem CID 143469327) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one.

Molecular Properties

Compound Name3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one
PubChem CID143469327
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one
SMILESCCCCCCCCn1cc2c(=O)[nH]c(N)nn21
InChIInChI=1S/C12H21N5O/c1-2-3-4-5-6-7-8-16-9-10-11(18)14-12(13)15-17(10)16/h9H,2-8H2,1H3,(H3,13,14,15,18)
InChIKeyRZEJKVWKSWRPLV-UHFFFAOYSA-N
XLogP1.77
TPSA81.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one with MolForge

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Related Compounds

3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane
CID 143469326
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2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609
1-nonylindazol-3-amine
CID 63489930
5-amino-6-chloro-3-dodecylpyrimidin-4-one
CID 114582630
3-amino-1-heptylpyridin-4-one
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1-dodecylimidazol-4-amine
CID 10848375
2-amino-9-tetradecan-7-yl-1H-purin-6-one
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5-bromo-1-octylpyrimidine-2,4-dione
CID 55237695

Frequently Asked Questions

What is the IUPAC name of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one?
The IUPAC name of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one (CID 143469327) is 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one.
What is the SMILES notation for 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one?
The canonical SMILES for 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one is CCCCCCCCn1cc2c(=O)[nH]c(N)nn21.
What is the InChIKey of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one?
The InChIKey is RZEJKVWKSWRPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-2-3-4-5-6-7-8-16-9-10-11(18)14-12(13)15-17(10)16/h9H,2-8H2,1H3,(H3,13,14,15,18).
What are the key properties of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one?
3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one has a molecular weight of 251.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one is sourced from PubChem (CID 143469327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).