5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C14H12BrN5O3 — CID 2937793

IUPAC5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(C)c1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12BrN5O3/c1-19(2)11-7-10(16-9-5-3-8(15)4-6-9)14(20(21)22)13-12(11)17-23-18-13/h3-7,16H,1-2H3
InChIKeyFZOCIAPRTBJGIK-UHFFFAOYSA-N
MW378.19 g/mol
LogP3.70
Rot. Bonds4

About 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 2937793) has the molecular formula C14H12BrN5O3 and a molecular weight of 378.19 g/mol. Its IUPAC name is 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID2937793
Molecular FormulaC14H12BrN5O3
Molecular Weight378.19 g/mol
Exact Mass377.01
IUPAC Name5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(C)c1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C14H12BrN5O3/c1-19(2)11-7-10(16-9-5-3-8(15)4-6-9)14(20(21)22)13-12(11)17-23-18-13/h3-7,16H,1-2H3
InChIKeyFZOCIAPRTBJGIK-UHFFFAOYSA-N
XLogP3.70
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
N-methyl-7-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
CID 2939673
4-Benzofurazanamine, N,N-dimethyl-7-nitro-
CID 15079
N-Methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 606532
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
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
5-(Butylamino)-4-nitro-2,1,3-benzothiadiazole
CID 3476606
N-(3,5-difluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575557
N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836636
4-Benzofurazanamine, 7-nitro-N-propyl-
CID 606440

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 2937793) is 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CN(C)c1cc(Nc2ccc(Br)cc2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is FZOCIAPRTBJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O3/c1-19(2)11-7-10(16-9-5-3-8(15)4-6-9)14(20(21)22)13-12(11)17-23-18-13/h3-7,16H,1-2H3.
What are the key properties of 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 378.19 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-bromophenyl)-7-N,7-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 2937793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).