N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C10H12N4O4 — CID 43591237

IUPACN-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H12N4O4/c1-2-17-6-5-11-7-3-4-8(14(15)16)10-9(7)12-18-13-10/h3-4,11H,2,5-6H2,1H3
InChIKeyLNBMODMIJMBKJJ-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.58
Rot. Bonds6

About N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 43591237) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID43591237
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC NameN-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H12N4O4/c1-2-17-6-5-11-7-3-4-8(14(15)16)10-9(7)12-18-13-10/h3-4,11H,2,5-6H2,1H3
InChIKeyLNBMODMIJMBKJJ-UHFFFAOYSA-N
XLogP1.58
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 56654214
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
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
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 43591237) is N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CCOCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is LNBMODMIJMBKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-2-17-6-5-11-7-3-4-8(14(15)16)10-9(7)12-18-13-10/h3-4,11H,2,5-6H2,1H3.
What are the key properties of N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 252.23 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43591237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).