4-nitro-1,2,3-benzoxadiazole chloride

C6H3ClN3O3- — CID 21284690

IUPAC4-nitro-1,2,3-benzoxadiazole chloride
SMILESO=[N+]([O-])c1cccc2onnc12.[Cl-]
InChIInChI=1S/C6H3N3O3.ClH/c10-9(11)4-2-1-3-5-6(4)7-8-12-5;/h1-3H;1H/p-1
InChIKeyAPBPUKOCGHNHKA-UHFFFAOYSA-M
MW200.56 g/mol
LogP-1.87
Rot. Bonds1

About 4-nitro-1,2,3-benzoxadiazole chloride

4-nitro-1,2,3-benzoxadiazole chloride (PubChem CID 21284690) has the molecular formula C6H3ClN3O3- and a molecular weight of 200.56 g/mol. Its IUPAC name is 4-nitro-1,2,3-benzoxadiazole chloride.

Molecular Properties

Compound Name4-nitro-1,2,3-benzoxadiazole chloride
PubChem CID21284690
Molecular FormulaC6H3ClN3O3-
Molecular Weight200.56 g/mol
Exact Mass199.99
IUPAC Name4-nitro-1,2,3-benzoxadiazole chloride
SMILESO=[N+]([O-])c1cccc2onnc12.[Cl-]
InChIInChI=1S/C6H3N3O3.ClH/c10-9(11)4-2-1-3-5-6(4)7-8-12-5;/h1-3H;1H/p-1
InChIKeyAPBPUKOCGHNHKA-UHFFFAOYSA-M
XLogP-1.87
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.56
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid
CID 83859232
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
1,1'-biphenyl;5-nitroquinoxaline
CID 174497247
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
2-[(2,6-dinitrophenyl)diselanyl]-1,3-dinitrobenzene
CID 88784383
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
3-methyl-4-nitro-1,3-benzoxazol-2-one
CID 131842931
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
11-nitropyrido[3,2-a]phenoxazin-5-one
CID 11011818

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,2,3-benzoxadiazole chloride?
The IUPAC name of 4-nitro-1,2,3-benzoxadiazole chloride (CID 21284690) is 4-nitro-1,2,3-benzoxadiazole chloride.
What is the SMILES notation for 4-nitro-1,2,3-benzoxadiazole chloride?
The canonical SMILES for 4-nitro-1,2,3-benzoxadiazole chloride is O=[N+]([O-])c1cccc2onnc12.[Cl-].
What is the InChIKey of 4-nitro-1,2,3-benzoxadiazole chloride?
The InChIKey is APBPUKOCGHNHKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3N3O3.ClH/c10-9(11)4-2-1-3-5-6(4)7-8-12-5;/h1-3H;1H/p-1.
What are the key properties of 4-nitro-1,2,3-benzoxadiazole chloride?
4-nitro-1,2,3-benzoxadiazole chloride has a molecular weight of 200.56 g/mol, XLogP of -1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,2,3-benzoxadiazole chloride is sourced from PubChem (CID 21284690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).