N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine

C12H6BrN5O5 — CID 22706673

IUPACN-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1cccc(Br)c1
InChIInChI=1S/C12H6BrN5O5/c13-6-2-1-3-7(4-6)14-10-8(17(19)20)5-9(18(21)22)11-12(10)16-23-15-11/h1-5,14H
InChIKeyCBQUYYJVJWIBJS-UHFFFAOYSA-N
MW380.11 g/mol
LogP3.55
Rot. Bonds4

About N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine

N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine (PubChem CID 22706673) has the molecular formula C12H6BrN5O5 and a molecular weight of 380.11 g/mol. Its IUPAC name is N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
PubChem CID22706673
Molecular FormulaC12H6BrN5O5
Molecular Weight380.11 g/mol
Exact Mass378.96
IUPAC NameN-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1cccc(Br)c1
InChIInChI=1S/C12H6BrN5O5/c13-6-2-1-3-7(4-6)14-10-8(17(19)20)5-9(18(21)22)11-12(10)16-23-15-11/h1-5,14H
InChIKeyCBQUYYJVJWIBJS-UHFFFAOYSA-N
XLogP3.55
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 53.55
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-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The IUPAC name of N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine (CID 22706673) is N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
The InChIKey is CBQUYYJVJWIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrN5O5/c13-6-2-1-3-7(4-6)14-10-8(17(19)20)5-9(18(21)22)11-12(10)16-23-15-11/h1-5,14H.
What are the key properties of N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine?
N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine has a molecular weight of 380.11 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5,7-dinitro-2,1,3-benzoxadiazol-4-amine is sourced from PubChem (CID 22706673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).