[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine

C13H13N5O3 — CID 157047758

IUPAC[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCn1c(-c2noc(CN)n2)cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C13H13N5O3/c1-2-17-9-4-3-5-10(18(19)20)8(9)6-11(17)13-15-12(7-14)21-16-13/h3-6H,2,7,14H2,1H3
InChIKeyJEKKSVBPKKMGNO-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.08
Rot. Bonds4

About [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 157047758) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID157047758
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCn1c(-c2noc(CN)n2)cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C13H13N5O3/c1-2-17-9-4-3-5-10(18(19)20)8(9)6-11(17)13-15-12(7-14)21-16-13/h3-6H,2,7,14H2,1H3
InChIKeyJEKKSVBPKKMGNO-UHFFFAOYSA-N
XLogP2.08
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
4-(1-ethyl-4-nitrobenzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 10149349
10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione
CID 177447326
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62048144
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213
3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione
CID 100984174
(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
CID 121237656
3-(3-bromophenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 9013448
5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847240

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 157047758) is [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine is CCn1c(-c2noc(CN)n2)cc2c([N+](=O)[O-])cccc21.
What is the InChIKey of [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is JEKKSVBPKKMGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-2-17-9-4-3-5-10(18(19)20)8(9)6-11(17)13-15-12(7-14)21-16-13/h3-6H,2,7,14H2,1H3.
What are the key properties of [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 287.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 157047758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).