1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine

C12H15N5O3 — CID 106424176

IUPAC1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCc2noc(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-8-15-11(16-20-8)6-7-14-10-5-3-4-9(13-2)12(10)17(18)19/h3-5,13-14H,6-7H2,1-2H3
InChIKeyCROUZBPIGXYFOF-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.98
Rot. Bonds6

About 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine

1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine (PubChem CID 106424176) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine
PubChem CID106424176
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCc2noc(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-8-15-11(16-20-8)6-7-14-10-5-3-4-9(13-2)12(10)17(18)19/h3-5,13-14H,6-7H2,1-2H3
InChIKeyCROUZBPIGXYFOF-UHFFFAOYSA-N
XLogP1.98
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

3-hydrazinyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 106424721
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
2-ethylsulfonyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 102846338
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
2-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 106424187
3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 113258955
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 114186343
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80832675

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine (CID 106424176) is 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine is CNc1cccc(NCCc2noc(C)n2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is CROUZBPIGXYFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-8-15-11(16-20-8)6-7-14-10-5-3-4-9(13-2)12(10)17(18)19/h3-5,13-14H,6-7H2,1-2H3.
What are the key properties of 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 277.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106424176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).