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

C11H13N5O3 — CID 106412197

IUPAC1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cccc(NCCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3/c1-12-8-3-2-4-9(11(8)16(17)18)13-6-5-10-14-7-19-15-10/h2-4,7,12-13H,5-6H2,1H3
InChIKeyNHMPJEBSISXKQN-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.67
Rot. Bonds6

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

1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine (PubChem CID 106412197) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
PubChem CID106412197
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cccc(NCCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O3/c1-12-8-3-2-4-9(11(8)16(17)18)13-6-5-10-14-7-19-15-10/h2-4,7,12-13H,5-6H2,1H3
InChIKeyNHMPJEBSISXKQN-UHFFFAOYSA-N
XLogP1.67
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.67
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

1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine
CID 106424176
3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408432
2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 106404427
3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394075
5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 106412327
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-fluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394045
3-hydrazinyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 106424721
3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408060
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine (CID 106412197) is 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine is CNc1cccc(NCCc2ncon2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
The InChIKey is NHMPJEBSISXKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-12-8-3-2-4-9(11(8)16(17)18)13-6-5-10-14-7-19-15-10/h2-4,7,12-13H,5-6H2,1H3.
What are the key properties of 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine?
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine has a molecular weight of 263.26 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 106412197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).