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

C12H7ClN4O3 — CID 71575455

IUPACN-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H7ClN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKeyFUUWQJVNALIXDT-UHFFFAOYSA-N
MW290.67 g/mol
LogP3.53
Rot. Bonds3

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

N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575455) has the molecular formula C12H7ClN4O3 and a molecular weight of 290.67 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575455
Molecular FormulaC12H7ClN4O3
Molecular Weight290.67 g/mol
Exact Mass290.02
IUPAC NameN-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H7ClN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKeyFUUWQJVNALIXDT-UHFFFAOYSA-N
XLogP3.53
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 53.53
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 N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575455) is N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ccc2nonc12.
What is the InChIKey of N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is FUUWQJVNALIXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H.
What are the key properties of N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 290.67 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).