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

C12H14N4O3 — CID 133447939

IUPACN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline
SMILESCCc1noc(CN(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H14N4O3/c1-3-11-13-12(19-14-11)8-15(2)9-4-6-10(7-5-9)16(17)18/h4-7H,3,8H2,1-2H3
InChIKeyGQPGICVKANUKRF-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.18
Rot. Bonds5

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

N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline (PubChem CID 133447939) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline
PubChem CID133447939
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline
SMILESCCc1noc(CN(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H14N4O3/c1-3-11-13-12(19-14-11)8-15(2)9-4-6-10(7-5-9)16(17)18/h4-7H,3,8H2,1-2H3
InChIKeyGQPGICVKANUKRF-UHFFFAOYSA-N
XLogP2.18
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline?
The IUPAC name of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline (CID 133447939) is N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline.
What is the SMILES notation for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline?
The canonical SMILES for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline is CCc1noc(CN(C)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline?
The InChIKey is GQPGICVKANUKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-11-13-12(19-14-11)8-15(2)9-4-6-10(7-5-9)16(17)18/h4-7H,3,8H2,1-2H3.
What are the key properties of N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline?
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 133447939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).