[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine

C10H10N4O3 — CID 62071105

IUPAC[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESCc1cc(-c2nnc(CN)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-6-4-7(2-3-8(6)14(15)16)10-13-12-9(5-11)17-10/h2-4H,5,11H2,1H3
InChIKeyNAHHUKQNJKNUTE-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.41
Rot. Bonds3

About [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine

[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 62071105) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID62071105
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESCc1cc(-c2nnc(CN)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-6-4-7(2-3-8(6)14(15)16)10-13-12-9(5-11)17-10/h2-4H,5,11H2,1H3
InChIKeyNAHHUKQNJKNUTE-UHFFFAOYSA-N
XLogP1.41
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137793
2-(3-methyl-4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2727706
2-(2-fluorophenyl)-5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazole
CID 29263901
3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62072142
2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327708
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635309
1-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071475
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 3603078
5-(3-methyl-4-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 3832219
N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62139036

Frequently Asked Questions

What is the IUPAC name of [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine (CID 62071105) is [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine is Cc1cc(-c2nnc(CN)o2)ccc1[N+](=O)[O-].
What is the InChIKey of [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is NAHHUKQNJKNUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-6-4-7(2-3-8(6)14(15)16)10-13-12-9(5-11)17-10/h2-4H,5,11H2,1H3.
What are the key properties of [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine?
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 234.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 62071105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).