2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline

C14H17N5O3 — CID 120855620

IUPAC2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
SMILESCc1cc(-c2nc(C3(N)CCCC3)no2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O3/c1-8-6-9(11(15)10(7-8)19(20)21)12-17-13(18-22-12)14(16)4-2-3-5-14/h6-7H,2-5,15-16H2,1H3
InChIKeyXORRCEZYPYVTLI-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.26
Rot. Bonds3

About 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline

2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline (PubChem CID 120855620) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
PubChem CID120855620
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
SMILESCc1cc(-c2nc(C3(N)CCCC3)no2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N5O3/c1-8-6-9(11(15)10(7-8)19(20)21)12-17-13(18-22-12)14(16)4-2-3-5-14/h6-7H,2-5,15-16H2,1H3
InChIKeyXORRCEZYPYVTLI-UHFFFAOYSA-N
XLogP2.26
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
CID 120851921
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120854564
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855214
1-[5-(4-bromo-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864731
1-[5-(4-methylsulfanyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862660
1-[5-(5-ethoxy-4-methoxy-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853176
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859443
1-[5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 104672150

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline?
The IUPAC name of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline (CID 120855620) is 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline.
What is the SMILES notation for 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline?
The canonical SMILES for 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline is Cc1cc(-c2nc(C3(N)CCCC3)no2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline?
The InChIKey is XORRCEZYPYVTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-8-6-9(11(15)10(7-8)19(20)21)12-17-13(18-22-12)14(16)4-2-3-5-14/h6-7H,2-5,15-16H2,1H3.
What are the key properties of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline?
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline has a molecular weight of 303.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline is sourced from PubChem (CID 120855620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).