3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine

C9H10N4O4 — CID 62348820

IUPAC3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
SMILESNCCCOc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H10N4O4/c10-4-1-5-16-7-3-2-6(13(14)15)8-9(7)12-17-11-8/h2-3H,1,4-5,10H2
InChIKeyIMDBBXLGIFMTJB-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.86
Rot. Bonds5

About 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine

3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine (PubChem CID 62348820) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
PubChem CID62348820
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
SMILESNCCCOc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H10N4O4/c10-4-1-5-16-7-3-2-6(13(14)15)8-9(7)12-17-11-8/h2-3H,1,4-5,10H2
InChIKeyIMDBBXLGIFMTJB-UHFFFAOYSA-N
XLogP0.86
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole
CID 62358034
4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole
CID 114469249
4-(3-methylhexan-3-yloxy)-7-nitro-2,1,3-benzoxadiazole
CID 135302663
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
[3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]phenyl]methanol
CID 79870729
CID 87882695
CID 87882695
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
2-(2,3-dimethyl-4-nitrophenoxy)ethanamine
CID 82673085

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine?
The IUPAC name of 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine (CID 62348820) is 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine?
The canonical SMILES for 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine is NCCCOc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine?
The InChIKey is IMDBBXLGIFMTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c10-4-1-5-16-7-3-2-6(13(14)15)8-9(7)12-17-11-8/h2-3H,1,4-5,10H2.
What are the key properties of 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine?
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine has a molecular weight of 238.20 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine is sourced from PubChem (CID 62348820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).