N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

C8H8N4O3 — CID 13452090

IUPACN-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H8N4O3/c1-2-9-5-3-4-6(12(13)14)8-7(5)10-15-11-8/h3-4,9H,2H2,1H3
InChIKeyAUOXSMQGNROUMV-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.56
Rot. Bonds3

About N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 13452090) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID13452090
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC NameN-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C8H8N4O3/c1-2-9-5-3-4-6(12(13)14)8-7(5)10-15-11-8/h3-4,9H,2H2,1H3
InChIKeyAUOXSMQGNROUMV-UHFFFAOYSA-N
XLogP1.56
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
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-(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-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
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
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 13452090) is N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is CCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is AUOXSMQGNROUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-2-9-5-3-4-6(12(13)14)8-7(5)10-15-11-8/h3-4,9H,2H2,1H3.
What are the key properties of N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 208.18 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 13452090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).