2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol

C14H17N5O4 — CID 111702016

IUPAC2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NCCO)c(NCc2noc(C3CC3)n2)c1
InChIInChI=1S/C14H17N5O4/c20-6-5-15-11-4-3-10(19(21)22)7-12(11)16-8-13-17-14(23-18-13)9-1-2-9/h3-4,7,9,15-16,20H,1-2,5-6,8H2
InChIKeyFHSALICRRYMQBM-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.87
Rot. Bonds8

About 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol

2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol (PubChem CID 111702016) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol
PubChem CID111702016
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NCCO)c(NCc2noc(C3CC3)n2)c1
InChIInChI=1S/C14H17N5O4/c20-6-5-15-11-4-3-10(19(21)22)7-12(11)16-8-13-17-14(23-18-13)9-1-2-9/h3-4,7,9,15-16,20H,1-2,5-6,8H2
InChIKeyFHSALICRRYMQBM-UHFFFAOYSA-N
XLogP1.87
TPSA126.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
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

2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
CID 30147688
2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol
CID 110912824
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
CID 111466161
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 46537081
2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
CID 112799186
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate
CID 88521051

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol?
The IUPAC name of 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol (CID 111702016) is 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol?
The canonical SMILES for 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol is O=[N+]([O-])c1ccc(NCCO)c(NCc2noc(C3CC3)n2)c1.
What is the InChIKey of 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol?
The InChIKey is FHSALICRRYMQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c20-6-5-15-11-4-3-10(19(21)22)7-12(11)16-8-13-17-14(23-18-13)9-1-2-9/h3-4,7,9,15-16,20H,1-2,5-6,8H2.
What are the key properties of 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol?
2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol has a molecular weight of 319.32 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol is sourced from PubChem (CID 111702016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).