3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol

C11H14N4O4 — CID 115681085

IUPAC3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
SMILESCC(C)(CCO)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H14N4O4/c1-11(2,5-6-16)12-7-3-4-8(15(17)18)10-9(7)13-19-14-10/h3-4,12,16H,5-6H2,1-2H3
InChIKeyBPNIQTMUXDEGLH-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.70
Rot. Bonds5

About 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol

3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol (PubChem CID 115681085) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
PubChem CID115681085
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
SMILESCC(C)(CCO)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H14N4O4/c1-11(2,5-6-16)12-7-3-4-8(15(17)18)10-9(7)13-19-14-10/h3-4,12,16H,5-6H2,1-2H3
InChIKeyBPNIQTMUXDEGLH-UHFFFAOYSA-N
XLogP1.70
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
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-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
CID 62060706
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-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N,N,2,2-tetramethyl-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)propane-1,3-diamine
CID 43395086
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol?
The IUPAC name of 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol (CID 115681085) is 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol is CC(C)(CCO)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol?
The InChIKey is BPNIQTMUXDEGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-11(2,5-6-16)12-7-3-4-8(15(17)18)10-9(7)13-19-14-10/h3-4,12,16H,5-6H2,1-2H3.
What are the key properties of 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol?
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol has a molecular weight of 266.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol is sourced from PubChem (CID 115681085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).