1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one

C13H15N5O4 — CID 120857146

IUPAC1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
SMILESNC1(c2noc(Cn3cc([N+](=O)[O-])ccc3=O)n2)CCCC1
InChIInChI=1S/C13H15N5O4/c14-13(5-1-2-6-13)12-15-10(22-16-12)8-17-7-9(18(20)21)3-4-11(17)19/h3-4,7H,1-2,5-6,8,14H2
InChIKeyCQGWZYMRGRGJSW-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.92
Rot. Bonds4

About 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one

1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one (PubChem CID 120857146) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
PubChem CID120857146
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
SMILESNC1(c2noc(Cn3cc([N+](=O)[O-])ccc3=O)n2)CCCC1
InChIInChI=1S/C13H15N5O4/c14-13(5-1-2-6-13)12-15-10(22-16-12)8-17-7-9(18(20)21)3-4-11(17)19/h3-4,7H,1-2,5-6,8,14H2
InChIKeyCQGWZYMRGRGJSW-UHFFFAOYSA-N
XLogP0.92
TPSA130.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride
CID 120860417
1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861869
1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851713
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one
CID 120852283
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide
CID 120850141
1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854893
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-one
CID 27041288
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-bromopyridin-2-one;hydrochloride
CID 120860401
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one
CID 38896135
1-[5-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852480
7-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpyrrolo[2,3-d]pyrimidine-2,4-dione;hydrochloride
CID 120855518

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one (CID 120857146) is 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one is NC1(c2noc(Cn3cc([N+](=O)[O-])ccc3=O)n2)CCCC1.
What is the InChIKey of 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is CQGWZYMRGRGJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c14-13(5-1-2-6-13)12-15-10(22-16-12)8-17-7-9(18(20)21)3-4-11(17)19/h3-4,7H,1-2,5-6,8,14H2.
What are the key properties of 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 305.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 120857146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).