N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C12H6ClFN4O3 — CID 71575555

IUPACN-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2F)ccc2nonc12
InChIInChI=1S/C12H6ClFN4O3/c13-6-2-1-3-7(10(6)14)15-9-5-4-8-11(17-21-16-8)12(9)18(19)20/h1-5,15H
InChIKeyAHLKPENLDGAISD-UHFFFAOYSA-N
MW308.66 g/mol
LogP3.67
Rot. Bonds3

About N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575555) has the molecular formula C12H6ClFN4O3 and a molecular weight of 308.66 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575555
Molecular FormulaC12H6ClFN4O3
Molecular Weight308.66 g/mol
Exact Mass308.01
IUPAC NameN-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2F)ccc2nonc12
InChIInChI=1S/C12H6ClFN4O3/c13-6-2-1-3-7(10(6)14)15-9-5-4-8-11(17-21-16-8)12(9)18(19)20/h1-5,15H
InChIKeyAHLKPENLDGAISD-UHFFFAOYSA-N
XLogP3.67
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.66
LogP ≤ 53.67
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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Related Compounds

N-(3-Chloro-5-Fluorophenyl)-4-Nitro-2,1,3-Benzoxadiazol-5-Amine
CID 70697712
4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3128197
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300
5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
CID 15564667
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565
HIF-2alpha-IN-3
CID 2836622
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2842377
N-(3-chloro-4-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 46368536
N-[(2-chloro-4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575229
N-(3-chlorophenyl)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine
CID 71575455

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575555) is N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2F)ccc2nonc12.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is AHLKPENLDGAISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN4O3/c13-6-2-1-3-7(10(6)14)15-9-5-4-8-11(17-21-16-8)12(9)18(19)20/h1-5,15H.
What are the key properties of N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 308.66 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).