N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C12H16N4O4 — CID 65048445

IUPACN-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C
InChIInChI=1S/C12H16N4O4/c1-7(2)9(6-19-3)13-8-4-5-10(16(17)18)12-11(8)14-20-15-12/h4-5,7,9,13H,6H2,1-3H3
InChIKeyHPEHBAOFHFYZNP-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.21
Rot. Bonds6

About N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 65048445) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID65048445
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C
InChIInChI=1S/C12H16N4O4/c1-7(2)9(6-19-3)13-8-4-5-10(16(17)18)12-11(8)14-20-15-12/h4-5,7,9,13H,6H2,1-3H3
InChIKeyHPEHBAOFHFYZNP-UHFFFAOYSA-N
XLogP2.21
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.21
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-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
N-[(2S)-3-methyl-1-[methyl-(4-nitrophenoxy)phosphoryl]oxybutan-2-yl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 11634084
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 65048445) is N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is COCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is HPEHBAOFHFYZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7(2)9(6-19-3)13-8-4-5-10(16(17)18)12-11(8)14-20-15-12/h4-5,7,9,13H,6H2,1-3H3.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 280.28 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 65048445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).