2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline

C18H17N5O4 — CID 41168819

IUPAC2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESO=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1NC[C@H]1CCCO1
InChIInChI=1S/C18H17N5O4/c24-23(25)16-10-12(6-7-14(16)20-11-13-4-3-9-26-13)17-21-18(27-22-17)15-5-1-2-8-19-15/h1-2,5-8,10,13,20H,3-4,9,11H2/t13-/m1/s1
InChIKeyNQUYPAMSSJLPRS-CYBMUJFWSA-N
MW367.37 g/mol
LogP3.30
Rot. Bonds6

About 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline

2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 41168819) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID41168819
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESO=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1NC[C@H]1CCCO1
InChIInChI=1S/C18H17N5O4/c24-23(25)16-10-12(6-7-14(16)20-11-13-4-3-9-26-13)17-21-18(27-22-17)15-5-1-2-8-19-15/h1-2,5-8,10,13,20H,3-4,9,11H2/t13-/m1/s1
InChIKeyNQUYPAMSSJLPRS-CYBMUJFWSA-N
XLogP3.30
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.30
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

N-cyclohexyl-2-nitro-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263710
2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263709
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-nitro-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 115585307
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
CID 9187125
N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline (CID 41168819) is 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline is O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1NC[C@H]1CCCO1.
What is the InChIKey of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is NQUYPAMSSJLPRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17N5O4/c24-23(25)16-10-12(6-7-14(16)20-11-13-4-3-9-26-13)17-21-18(27-22-17)15-5-1-2-8-19-15/h1-2,5-8,10,13,20H,3-4,9,11H2/t13-/m1/s1.
What are the key properties of 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline?
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 367.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 41168819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).