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

C11H12N4O3 — CID 106404427

IUPAC2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCc1ncon1
InChIInChI=1S/C11H12N4O3/c1-8-6-9(15(16)17)2-3-10(8)12-5-4-11-13-7-18-14-11/h2-3,6-7,12H,4-5H2,1H3
InChIKeyQSRRXKMTUDKWFB-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.94
Rot. Bonds5

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

2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline (PubChem CID 106404427) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
PubChem CID106404427
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCc1ncon1
InChIInChI=1S/C11H12N4O3/c1-8-6-9(15(16)17)2-3-10(8)12-5-4-11-13-7-18-14-11/h2-3,6-7,12H,4-5H2,1H3
InChIKeyQSRRXKMTUDKWFB-UHFFFAOYSA-N
XLogP1.94
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.94
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

5-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 113253354
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 133341186
N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395819
4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106401059
5-methyl-3-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 106404269
4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114183794
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550
3-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-4-(propylamino)benzamide
CID 106409151
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline?
The IUPAC name of 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline (CID 106404427) is 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline?
The canonical SMILES for 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline is Cc1cc([N+](=O)[O-])ccc1NCCc1ncon1.
What is the InChIKey of 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline?
The InChIKey is QSRRXKMTUDKWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8-6-9(15(16)17)2-3-10(8)12-5-4-11-13-7-18-14-11/h2-3,6-7,12H,4-5H2,1H3.
What are the key properties of 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline?
2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline has a molecular weight of 248.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline is sourced from PubChem (CID 106404427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).