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

C18H17Cl2N5O3 — CID 4265216

IUPAC7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)ccc2Cl)cc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C18H17Cl2N5O3/c19-11-5-6-12(20)13(9-11)21-14-10-15(24-7-3-1-2-4-8-24)16-17(23-28-22-16)18(14)25(26)27/h5-6,9-10,21H,1-4,7-8H2
InChIKeyQDOPHCITCGVDRM-UHFFFAOYSA-N
MW422.27 g/mol
LogP5.56
Rot. Bonds4

About 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 4265216) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID4265216
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2cc(Cl)ccc2Cl)cc(N2CCCCCC2)c2nonc12
InChIInChI=1S/C18H17Cl2N5O3/c19-11-5-6-12(20)13(9-11)21-14-10-15(24-7-3-1-2-4-8-24)16-17(23-28-22-16)18(14)25(26)27/h5-6,9-10,21H,1-4,7-8H2
InChIKeyQDOPHCITCGVDRM-UHFFFAOYSA-N
XLogP5.56
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 4265216) is 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2cc(Cl)ccc2Cl)cc(N2CCCCCC2)c2nonc12.
What is the InChIKey of 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is QDOPHCITCGVDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c19-11-5-6-12(20)13(9-11)21-14-10-15(24-7-3-1-2-4-8-24)16-17(23-28-22-16)18(14)25(26)27/h5-6,9-10,21H,1-4,7-8H2.
What are the key properties of 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 422.27 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 4265216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).