4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine

C9H10N4O3 — CID 606440

IUPAC4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H10N4O3/c1-2-5-10-6-3-4-7(13(14)15)9-8(6)11-16-12-9/h3-4,10H,2,5H2,1H3
InChIKeyYVWDSXHBXWTADD-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.95
Rot. Bonds4

About 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine

4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine (PubChem CID 606440) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine
PubChem CID606440
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine
SMILESCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C9H10N4O3/c1-2-5-10-6-3-4-7(13(14)15)9-8(6)11-16-12-9/h3-4,10H,2,5H2,1H3
InChIKeyYVWDSXHBXWTADD-UHFFFAOYSA-N
XLogP1.95
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine (CID 606440) is 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine is CCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is YVWDSXHBXWTADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-2-5-10-6-3-4-7(13(14)15)9-8(6)11-16-12-9/h3-4,10H,2,5H2,1H3.
What are the key properties of 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine?
4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 222.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-propyl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 606440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).