cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium

C20H18N5O5+ — CID 9243501

IUPACcyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
SMILESO=c1oc2ccccc2n1C[NH+](Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1
InChIInChI=1S/C20H17N5O5/c26-20-24(16-6-1-2-7-17(16)29-20)12-23(14-8-9-14)11-18-21-22-19(30-18)13-4-3-5-15(10-13)25(27)28/h1-7,10,14H,8-9,11-12H2/p+1
InChIKeyRTSFQKSXIPWHBL-UHFFFAOYSA-O
MW408.39 g/mol
LogP1.76
Rot. Bonds7

About cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium

cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium (PubChem CID 9243501) has the molecular formula C20H18N5O5+ and a molecular weight of 408.39 g/mol. Its IUPAC name is cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
PubChem CID9243501
Molecular FormulaC20H18N5O5+
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Namecyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
SMILESO=c1oc2ccccc2n1C[NH+](Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1
InChIInChI=1S/C20H17N5O5/c26-20-24(16-6-1-2-7-17(16)29-20)12-23(14-8-9-14)11-18-21-22-19(30-18)13-4-3-5-15(10-13)25(27)28/h1-7,10,14H,8-9,11-12H2/p+1
InChIKeyRTSFQKSXIPWHBL-UHFFFAOYSA-O
XLogP1.76
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.76
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

3-methyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]quinoxalin-2-one
CID 24851274
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
cyclopropyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 9318181
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
3-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 18870768
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
1-(2-chlorophenyl)-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42905775
3-benzyl-1,5-dimethyl-6-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyrimidine-2,4-dione
CID 21074013
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The IUPAC name of cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium (CID 9243501) is cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The canonical SMILES for cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium is O=c1oc2ccccc2n1C[NH+](Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1.
What is the InChIKey of cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The InChIKey is RTSFQKSXIPWHBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N5O5/c26-20-24(16-6-1-2-7-17(16)29-20)12-23(14-8-9-14)11-18-21-22-19(30-18)13-4-3-5-15(10-13)25(27)28/h1-7,10,14H,8-9,11-12H2/p+1.
What are the key properties of cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium has a molecular weight of 408.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium is sourced from PubChem (CID 9243501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).