4-chloro-7-nitro-2,1,3-benzoxadiazole

C12H4Cl2N6O6 — CID 159389274

IUPAC4-chloro-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Cl)c2nonc12.O=[N+]([O-])c1ccc(Cl)c2nonc12
InChIInChI=1S/2C6H2ClN3O3/c2*7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h2*1-2H
InChIKeyLLXDDVVJAKCPJS-UHFFFAOYSA-N
MW399.11 g/mol
LogP3.57
Rot. Bonds2

About 4-chloro-7-nitro-2,1,3-benzoxadiazole

4-chloro-7-nitro-2,1,3-benzoxadiazole (PubChem CID 159389274) has the molecular formula C12H4Cl2N6O6 and a molecular weight of 399.11 g/mol. Its IUPAC name is 4-chloro-7-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-chloro-7-nitro-2,1,3-benzoxadiazole
PubChem CID159389274
Molecular FormulaC12H4Cl2N6O6
Molecular Weight399.11 g/mol
Exact Mass397.96
IUPAC Name4-chloro-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Cl)c2nonc12.O=[N+]([O-])c1ccc(Cl)c2nonc12
InChIInChI=1S/2C6H2ClN3O3/c2*7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h2*1-2H
InChIKeyLLXDDVVJAKCPJS-UHFFFAOYSA-N
XLogP3.57
TPSA164.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.11
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
CID 159912004
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2904022
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
(4-nitro-2,1,3-benzoxadiazol-7-yl)sulfamic acid
CID 23370852
1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
CID 106673485
CID 177457624
CID 177457624

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-chloro-7-nitro-2,1,3-benzoxadiazole (CID 159389274) is 4-chloro-7-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-chloro-7-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-chloro-7-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(Cl)c2nonc12.O=[N+]([O-])c1ccc(Cl)c2nonc12.
What is the InChIKey of 4-chloro-7-nitro-2,1,3-benzoxadiazole?
The InChIKey is LLXDDVVJAKCPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H2ClN3O3/c2*7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h2*1-2H.
What are the key properties of 4-chloro-7-nitro-2,1,3-benzoxadiazole?
4-chloro-7-nitro-2,1,3-benzoxadiazole has a molecular weight of 399.11 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 159389274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).