N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C12H17N5O4 — CID 104705424

IUPACN-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(C)CCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H17N5O4/c1-16(2)6-8-20-7-5-13-9-3-4-10(17(18)19)12-11(9)14-21-15-12/h3-4,13H,5-8H2,1-2H3
InChIKeyZLGOJBDDGJZHPZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.12
Rot. Bonds8

About N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 104705424) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID104705424
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(C)CCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H17N5O4/c1-16(2)6-8-20-7-5-13-9-3-4-10(17(18)19)12-11(9)14-21-15-12/h3-4,13H,5-8H2,1-2H3
InChIKeyZLGOJBDDGJZHPZ-UHFFFAOYSA-N
XLogP1.12
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 56654214
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N,2,2-tetramethyl-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)propane-1,3-diamine
CID 43395086
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
CID 104705433
N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 104705424) is N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is CN(C)CCOCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is ZLGOJBDDGJZHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-16(2)6-8-20-7-5-13-9-3-4-10(17(18)19)12-11(9)14-21-15-12/h3-4,13H,5-8H2,1-2H3.
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 295.30 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 104705424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).