amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium

C12H17N4O2+ — CID 18176363

IUPACamino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium
SMILESNc1ccc(CCN2CCCC2=O)cc1[N+](N)=O
InChIInChI=1S/C12H17N4O2/c13-10-4-3-9(8-11(10)16(14)18)5-7-15-6-1-2-12(15)17/h3-4,8H,1-2,5-7,13H2,(H2,14,18)/q+1
InChIKeySCKJIWPLRABOFE-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.72
Rot. Bonds4

About amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium

amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium (PubChem CID 18176363) has the molecular formula C12H17N4O2+ and a molecular weight of 249.29 g/mol. Its IUPAC name is amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium.

Molecular Properties

Compound Nameamino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium
PubChem CID18176363
Molecular FormulaC12H17N4O2+
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Nameamino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium
SMILESNc1ccc(CCN2CCCC2=O)cc1[N+](N)=O
InChIInChI=1S/C12H17N4O2/c13-10-4-3-9(8-11(10)16(14)18)5-7-15-6-1-2-12(15)17/h3-4,8H,1-2,5-7,13H2,(H2,14,18)/q+1
InChIKeySCKJIWPLRABOFE-UHFFFAOYSA-N
XLogP0.72
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-aminophenyl)ethyl]pyrrolidin-2-one
CID 10584340
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one
CID 20680709
1-(2-pyridin-3-ylethyl)pyrrolidin-2-one
CID 59074969
1-[2-(2-ethyl-1,3-benzoxazol-5-yl)ethyl]pyrrolidin-2-one
CID 86283567
1-[3-(4-chlorophenyl)propyl]pyrrolidin-2-one
CID 70380945
2-(2-oxopyrrolidin-1-yl)ethylazanium
CID 7446746
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
azane;1-(2-bromoethyl)pyrrolidin-2-one
CID 174693933
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-one
CID 62245598
1-[2-[4-(3,3-dimethylmorpholin-4-yl)sulfonylphenyl]ethyl]pyrrolidin-2-one
CID 110421749
N-cyclohexyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 110407179

Frequently Asked Questions

What is the IUPAC name of amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium?
The IUPAC name of amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium (CID 18176363) is amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium.
What is the SMILES notation for amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium?
The canonical SMILES for amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium is Nc1ccc(CCN2CCCC2=O)cc1[N+](N)=O.
What is the InChIKey of amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium?
The InChIKey is SCKJIWPLRABOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O2/c13-10-4-3-9(8-11(10)16(14)18)5-7-15-6-1-2-12(15)17/h3-4,8H,1-2,5-7,13H2,(H2,14,18)/q+1.
What are the key properties of amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium?
amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium has a molecular weight of 249.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium is sourced from PubChem (CID 18176363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).