N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

C15H13BrN6O3 — CID 3826521

IUPACN-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1c(N2CCCC2)cc(Nc2ccc(Br)cn2)c2nonc12
InChIInChI=1S/C15H13BrN6O3/c16-9-3-4-12(17-8-9)18-10-7-11(21-5-1-2-6-21)15(22(23)24)14-13(10)19-25-20-14/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyUFSRUZWCMNVDDZ-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.63
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine

N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (PubChem CID 3826521) has the molecular formula C15H13BrN6O3 and a molecular weight of 405.21 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
PubChem CID3826521
Molecular FormulaC15H13BrN6O3
Molecular Weight405.21 g/mol
Exact Mass404.02
IUPAC NameN-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1c(N2CCCC2)cc(Nc2ccc(Br)cn2)c2nonc12
InChIInChI=1S/C15H13BrN6O3/c16-9-3-4-12(17-8-9)18-10-7-11(21-5-1-2-6-21)15(22(23)24)14-13(10)19-25-20-14/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyUFSRUZWCMNVDDZ-UHFFFAOYSA-N
XLogP3.63
TPSA110.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.63
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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Related Compounds

7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3334979
2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3517782
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
N-(5-methoxy-2-methyl-4-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 4312895
7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 4265216
7-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-nitro-5-piperidin-1-yl-2,1,3-benzoxadiazole
CID 143161171
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3797584
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 7370850

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine (CID 3826521) is N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1c(N2CCCC2)cc(Nc2ccc(Br)cn2)c2nonc12.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is UFSRUZWCMNVDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6O3/c16-9-3-4-12(17-8-9)18-10-7-11(21-5-1-2-6-21)15(22(23)24)14-13(10)19-25-20-14/h3-4,7-8H,1-2,5-6H2,(H,17,18).
What are the key properties of N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine?
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 405.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3826521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).