N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

C13H8F2N4O3 — CID 71575232

IUPACN-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2cc(F)ccc2F)ccc2nonc12
InChIInChI=1S/C13H8F2N4O3/c14-8-1-2-9(15)7(5-8)6-16-11-4-3-10-12(18-22-17-10)13(11)19(20)21/h1-5,16H,6H2
InChIKeyQSGWQSALSKVMFD-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.02
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine

N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 71575232) has the molecular formula C13H8F2N4O3 and a molecular weight of 306.23 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID71575232
Molecular FormulaC13H8F2N4O3
Molecular Weight306.23 g/mol
Exact Mass306.06
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2cc(F)ccc2F)ccc2nonc12
InChIInChI=1S/C13H8F2N4O3/c14-8-1-2-9(15)7(5-8)6-16-11-4-3-10-12(18-22-17-10)13(11)19(20)21/h1-5,16H,6H2
InChIKeyQSGWQSALSKVMFD-UHFFFAOYSA-N
XLogP3.02
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.02
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-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 71575232) is N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(NCc2cc(F)ccc2F)ccc2nonc12.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is QSGWQSALSKVMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O3/c14-8-1-2-9(15)7(5-8)6-16-11-4-3-10-12(18-22-17-10)13(11)19(20)21/h1-5,16H,6H2.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 306.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 71575232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).