N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine

C10H11N5O5 — CID 4564824

IUPACN-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESCC(C)(C)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H11N5O5/c1-10(2,3)11-7-5(14(16)17)4-6(15(18)19)8-9(7)13-20-12-8/h4,11H,1-3H3
InChIKeyPGSQOOMYZGYHRF-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.25
Rot. Bonds3

About N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine

N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine (PubChem CID 4564824) has the molecular formula C10H11N5O5 and a molecular weight of 281.23 g/mol. Its IUPAC name is N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
PubChem CID4564824
Molecular FormulaC10H11N5O5
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC NameN-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESCC(C)(C)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C10H11N5O5/c1-10(2,3)11-7-5(14(16)17)4-6(15(18)19)8-9(7)13-20-12-8/h4,11H,1-3H3
InChIKeyPGSQOOMYZGYHRF-UHFFFAOYSA-N
XLogP2.25
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-4-nitrophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 3826854
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 22706673
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
CID 115681085
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
4-(azepan-1-yl)-5,7-dinitro-2,1,3-benzoxadiazole
CID 2836575
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
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-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine (CID 4564824) is N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine is CC(C)(C)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is PGSQOOMYZGYHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5/c1-10(2,3)11-7-5(14(16)17)4-6(15(18)19)8-9(7)13-20-12-8/h4,11H,1-3H3.
What are the key properties of N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 281.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 4564824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).