N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C17H20BrFN8O4 — CID 142514599

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=[N+]([O-])C=C(NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)N1CCCC1
InChIInChI=1S/C17H20BrFN8O4/c18-12-9-11(3-4-13(12)19)22-17(23-28)15-16(25-31-24-15)21-6-5-20-14(10-27(29)30)26-7-1-2-8-26/h3-4,9-10,20,28H,1-2,5-8H2,(H,21,25)(H,22,23)
InChIKeyCVPONWZDEYJYHM-UHFFFAOYSA-N
MW499.30 g/mol
LogP2.20
Rot. Bonds9

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 142514599) has the molecular formula C17H20BrFN8O4 and a molecular weight of 499.30 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID142514599
Molecular FormulaC17H20BrFN8O4
Molecular Weight499.30 g/mol
Exact Mass498.08
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=[N+]([O-])C=C(NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)N1CCCC1
InChIInChI=1S/C17H20BrFN8O4/c18-12-9-11(3-4-13(12)19)22-17(23-28)15-16(25-31-24-15)21-6-5-20-14(10-27(29)30)26-7-1-2-8-26/h3-4,9-10,20,28H,1-2,5-8H2,(H,21,25)(H,22,23)
InChIKeyCVPONWZDEYJYHM-UHFFFAOYSA-N
XLogP2.20
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.30
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155566545
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide
CID 162668245
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
CID 145385734
CID 145385734
N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 163498718

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 142514599) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is O=[N+]([O-])C=C(NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)N1CCCC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CVPONWZDEYJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O4/c18-12-9-11(3-4-13(12)19)22-17(23-28)15-16(25-31-24-15)21-6-5-20-14(10-27(29)30)26-7-1-2-8-26/h3-4,9-10,20,28H,1-2,5-8H2,(H,21,25)(H,22,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 499.30 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-nitro-1-pyrrolidin-1-ylethenyl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 142514599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).