N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide

C12H15N5O4 — CID 115593556

IUPACN,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
SMILESCCN(CC)C(=O)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H15N5O4/c1-3-16(4-2)10(18)7-13-8-5-6-9(17(19)20)12-11(8)14-21-15-12/h5-6,13H,3-4,7H2,1-2H3
InChIKeyVZYXYBINJWPLEW-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.41
Rot. Bonds6

About N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide

N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide (PubChem CID 115593556) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
PubChem CID115593556
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC NameN,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
SMILESCCN(CC)C(=O)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H15N5O4/c1-3-16(4-2)10(18)7-13-8-5-6-9(17(19)20)12-11(8)14-21-15-12/h5-6,13H,3-4,7H2,1-2H3
InChIKeyVZYXYBINJWPLEW-UHFFFAOYSA-N
XLogP1.41
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N,N-diethyl-2-(4-fluoro-2-nitroanilino)acetamide
CID 115593557
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-[(1-ethylcyclopropyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736824
N,N,2,2-tetramethyl-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)propane-1,3-diamine
CID 43395086
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
The IUPAC name of N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide (CID 115593556) is N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
The canonical SMILES for N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide is CCN(CC)C(=O)CNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
The InChIKey is VZYXYBINJWPLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-3-16(4-2)10(18)7-13-8-5-6-9(17(19)20)12-11(8)14-21-15-12/h5-6,13H,3-4,7H2,1-2H3.
What are the key properties of N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide?
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide has a molecular weight of 293.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide is sourced from PubChem (CID 115593556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).