3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

C12H13N5O4 — CID 106408519

IUPAC3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCCNc1cccc(C(=O)NCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-2-13-9-5-3-4-8(11(9)17(19)20)12(18)14-6-10-15-7-21-16-10/h3-5,7,13H,2,6H2,1H3,(H,14,18)
InChIKeyJNBALKSPQRCKRN-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.34
Rot. Bonds6

About 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide

3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (PubChem CID 106408519) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
PubChem CID106408519
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
SMILESCCNc1cccc(C(=O)NCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-2-13-9-5-3-4-8(11(9)17(19)20)12(18)14-6-10-15-7-21-16-10/h3-5,7,13H,2,6H2,1H3,(H,14,18)
InChIKeyJNBALKSPQRCKRN-UHFFFAOYSA-N
XLogP1.34
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.34
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-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408432
3-(ethylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
CID 115549100
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(propylamino)benzamide
CID 106402474
3-(ethylamino)-2-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 115548971
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069
2,3-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183968
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
2-amino-3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106391343
3-(ethylamino)-N-(2-methyl-1,2,4-triazol-3-yl)-2-nitrobenzamide
CID 115549338
N-(1,2,4-oxadiazol-3-ylmethyl)-2-sulfanylbenzamide
CID 106410065
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The IUPAC name of 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide (CID 106408519) is 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is CCNc1cccc(C(=O)NCc2ncon2)c1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
The InChIKey is JNBALKSPQRCKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-13-9-5-3-4-8(11(9)17(19)20)12(18)14-6-10-15-7-21-16-10/h3-5,7,13H,2,6H2,1H3,(H,14,18).
What are the key properties of 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide?
3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide has a molecular weight of 291.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide is sourced from PubChem (CID 106408519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).