[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide

C6H11N3O3 — CID 22875517

IUPAC[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide
SMILESCCCC[C@@H](C(=O)O)N1O[N+]1=[N-]
InChIInChI=1S/C6H11N3O3/c1-2-3-4-5(6(10)11)8-9(7)12-8/h5H,2-4H2,1H3,(H,10,11)/t5-,8?/m0/s1
InChIKeyAPTLLFYNYIBRGA-NTFOPCPOSA-N
MW173.17 g/mol
LogP0.74
Rot. Bonds5

About [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide

[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide (PubChem CID 22875517) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide.

Molecular Properties

Compound Name[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide
PubChem CID22875517
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide
SMILESCCCC[C@@H](C(=O)O)N1O[N+]1=[N-]
InChIInChI=1S/C6H11N3O3/c1-2-3-4-5(6(10)11)8-9(7)12-8/h5H,2-4H2,1H3,(H,10,11)/t5-,8?/m0/s1
InChIKeyAPTLLFYNYIBRGA-NTFOPCPOSA-N
XLogP0.74
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-butylpropanedioic acid;dihydrochloride
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2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
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2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
CID 68620304
2-morpholin-4-yldecanoic acid
CID 57259608
2-piperidin-1-ylheptanoic acid
CID 43803843
acetic acid;nonan-5-ol
CID 53445479
CID 87702087
CID 87702087
(2R)-2-hydroxyhexanoic acid
CID 6995511
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
(2S)-2-methoxyhexanoic acid
CID 129373931

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide?
The IUPAC name of [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide (CID 22875517) is [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide.
What is the SMILES notation for [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide?
The canonical SMILES for [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide is CCCC[C@@H](C(=O)O)N1O[N+]1=[N-].
What is the InChIKey of [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide?
The InChIKey is APTLLFYNYIBRGA-NTFOPCPOSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-2-3-4-5(6(10)11)8-9(7)12-8/h5H,2-4H2,1H3,(H,10,11)/t5-,8?/m0/s1.
What are the key properties of [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide?
[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide has a molecular weight of 173.17 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide is sourced from PubChem (CID 22875517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).