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

C12H6Cl2N4O3 — CID 71575558

IUPACN-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H6Cl2N4O3/c13-7-2-1-6(5-8(7)14)15-10-4-3-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
InChIKeyPVQSVWLZGINSSA-UHFFFAOYSA-N
MW325.11 g/mol
LogP4.18
Rot. Bonds3

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

N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575558) has the molecular formula C12H6Cl2N4O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575558
Molecular FormulaC12H6Cl2N4O3
Molecular Weight325.11 g/mol
Exact Mass323.98
IUPAC NameN-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ccc2nonc12
InChIInChI=1S/C12H6Cl2N4O3/c13-7-2-1-6(5-8(7)14)15-10-4-3-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
InChIKeyPVQSVWLZGINSSA-UHFFFAOYSA-N
XLogP4.18
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 54.18
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-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575558) is N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ccc2nonc12.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is PVQSVWLZGINSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4O3/c13-7-2-1-6(5-8(7)14)15-10-4-3-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H.
What are the key properties of N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 325.11 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).