6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine

C13H9ClN4O4 — CID 137240327

IUPAC6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine
SMILESCc1ccccc1Nc1c([N+](=O)[O-])c(Cl)cc2c1no[n+]2[O-]
InChIInChI=1S/C13H9ClN4O4/c1-7-4-2-3-5-9(7)15-12-11-10(18(21)22-16-11)6-8(14)13(12)17(19)20/h2-6,15H,1H3
InChIKeyCRQNUPKTVPAQEM-UHFFFAOYSA-N
MW320.69 g/mol
LogP3.07
Rot. Bonds3

About 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine

6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine (PubChem CID 137240327) has the molecular formula C13H9ClN4O4 and a molecular weight of 320.69 g/mol. Its IUPAC name is 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine
PubChem CID137240327
Molecular FormulaC13H9ClN4O4
Molecular Weight320.69 g/mol
Exact Mass320.03
IUPAC Name6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine
SMILESCc1ccccc1Nc1c([N+](=O)[O-])c(Cl)cc2c1no[n+]2[O-]
InChIInChI=1S/C13H9ClN4O4/c1-7-4-2-3-5-9(7)15-12-11-10(18(21)22-16-11)6-8(14)13(12)17(19)20/h2-6,15H,1H3
InChIKeyCRQNUPKTVPAQEM-UHFFFAOYSA-N
XLogP3.07
TPSA108.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine?
The IUPAC name of 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine (CID 137240327) is 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine?
The canonical SMILES for 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine is Cc1ccccc1Nc1c([N+](=O)[O-])c(Cl)cc2c1no[n+]2[O-].
What is the InChIKey of 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine?
The InChIKey is CRQNUPKTVPAQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O4/c1-7-4-2-3-5-9(7)15-12-11-10(18(21)22-16-11)6-8(14)13(12)17(19)20/h2-6,15H,1H3.
What are the key properties of 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine?
6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine has a molecular weight of 320.69 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methylphenyl)-5-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium-4-amine is sourced from PubChem (CID 137240327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).