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

C12H16N4O4 — CID 62060706

IUPAC3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H16N4O4/c1-3-12(17,4-2)7-13-8-5-6-9(16(18)19)11-10(8)14-20-15-11/h5-6,13,17H,3-4,7H2,1-2H3
InChIKeyWECJVZNHFJLOGH-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.09
Rot. Bonds6

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

3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol (PubChem CID 62060706) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
PubChem CID62060706
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H16N4O4/c1-3-12(17,4-2)7-13-8-5-6-9(16(18)19)11-10(8)14-20-15-11/h5-6,13,17H,3-4,7H2,1-2H3
InChIKeyWECJVZNHFJLOGH-UHFFFAOYSA-N
XLogP2.09
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.09
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
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N,N,2,2-tetramethyl-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)propane-1,3-diamine
CID 43395086
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
CID 115681085
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-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol (CID 62060706) is 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol is CCC(O)(CC)CNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol?
The InChIKey is WECJVZNHFJLOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-12(17,4-2)7-13-8-5-6-9(16(18)19)11-10(8)14-20-15-11/h5-6,13,17H,3-4,7H2,1-2H3.
What are the key properties of 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol?
3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol has a molecular weight of 280.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]pentan-3-ol is sourced from PubChem (CID 62060706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).