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

C12H16N4O3 — CID 115685855

IUPACN-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(C)(C)C
InChIInChI=1S/C12H16N4O3/c1-7(12(2,3)4)13-8-5-6-9(16(17)18)11-10(8)14-19-15-11/h5-7,13H,1-4H3
InChIKeyFYPMHQCPMFGEBM-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.98
Rot. Bonds3

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

N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 115685855) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID115685855
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC NameN-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(C)(C)C
InChIInChI=1S/C12H16N4O3/c1-7(12(2,3)4)13-8-5-6-9(16(17)18)11-10(8)14-19-15-11/h5-7,13H,1-4H3
InChIKeyFYPMHQCPMFGEBM-UHFFFAOYSA-N
XLogP2.98
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.98
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-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 65048445
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-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]-2,1,3-benzoxadiazol-7-amine
CID 63612753
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
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

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 115685855) is N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CC(Nc1ccc([N+](=O)[O-])c2nonc12)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is FYPMHQCPMFGEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7(12(2,3)4)13-8-5-6-9(16(17)18)11-10(8)14-19-15-11/h5-7,13H,1-4H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 264.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 115685855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).