N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine

C13H14N4O4 — CID 60882949

IUPACN-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cc(CNC2CC2)ccc1OCc1ncon1
InChIInChI=1S/C13H14N4O4/c18-17(19)11-5-9(6-14-10-2-3-10)1-4-12(11)20-7-13-15-8-21-16-13/h1,4-5,8,10,14H,2-3,6-7H2
InChIKeyXHNNWSBLOYJDBD-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.81
Rot. Bonds7

About N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine

N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 60882949) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine
PubChem CID60882949
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cc(CNC2CC2)ccc1OCc1ncon1
InChIInChI=1S/C13H14N4O4/c18-17(19)11-5-9(6-14-10-2-3-10)1-4-12(11)20-7-13-15-8-21-16-13/h1,4-5,8,10,14H,2-3,6-7H2
InChIKeyXHNNWSBLOYJDBD-UHFFFAOYSA-N
XLogP1.81
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.81
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

N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 60882380
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734
N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62115342
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890727
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
N-[(4-bromo-3-nitrophenyl)methyl]cyclopentanamine
CID 43222867

Frequently Asked Questions

What is the IUPAC name of N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine (CID 60882949) is N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine is O=[N+]([O-])c1cc(CNC2CC2)ccc1OCc1ncon1.
What is the InChIKey of N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is XHNNWSBLOYJDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-17(19)11-5-9(6-14-10-2-3-10)1-4-12(11)20-7-13-15-8-21-16-13/h1,4-5,8,10,14H,2-3,6-7H2.
What are the key properties of N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 290.28 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 60882949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).