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

C12H6ClN5O5 — CID 2836622

IUPACN-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H6ClN5O5/c13-7-2-1-6(5-10(7)17(19)20)14-9-4-3-8-11(16-23-15-8)12(9)18(21)22/h1-5,14H
InChIKeyPQZKMXPISWCLCU-UHFFFAOYSA-N
MW335.66 g/mol
LogP3.44
Rot. Bonds4

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

N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2836622) has the molecular formula C12H6ClN5O5 and a molecular weight of 335.66 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2836622
Molecular FormulaC12H6ClN5O5
Molecular Weight335.66 g/mol
Exact Mass335.01
IUPAC NameN-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H6ClN5O5/c13-7-2-1-6(5-10(7)17(19)20)14-9-4-3-8-11(16-23-15-8)12(9)18(21)22/h1-5,14H
InChIKeyPQZKMXPISWCLCU-UHFFFAOYSA-N
XLogP3.44
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2836622) is N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is PQZKMXPISWCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5O5/c13-7-2-1-6(5-10(7)17(19)20)14-9-4-3-8-11(16-23-15-8)12(9)18(21)22/h1-5,14H.
What are the key properties of N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 335.66 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2836622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).