4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C17H14BrN7O4 — CID 131666234

IUPAC4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1)c1nonc1N
InChIInChI=1S/C17H14BrN7O4/c18-12-3-1-10(2-4-12)9-28-14-6-5-13(25(26)27)7-11(14)8-21-22-16(19)15-17(20)24-29-23-15/h1-8H,9H2,(H2,19,22)(H2,20,24)/b21-8+
InChIKeyKKLDGWABWBRDHI-ODCIPOBUSA-N
MW460.25 g/mol
LogP2.64
Rot. Bonds7

About 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 131666234) has the molecular formula C17H14BrN7O4 and a molecular weight of 460.25 g/mol. Its IUPAC name is 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID131666234
Molecular FormulaC17H14BrN7O4
Molecular Weight460.25 g/mol
Exact Mass459.03
IUPAC Name4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1)c1nonc1N
InChIInChI=1S/C17H14BrN7O4/c18-12-3-1-10(2-4-12)9-28-14-6-5-13(25(26)27)7-11(14)8-21-22-16(19)15-17(20)24-29-23-15/h1-8H,9H2,(H2,19,22)(H2,20,24)/b21-8+
InChIKeyKKLDGWABWBRDHI-ODCIPOBUSA-N
XLogP2.64
TPSA168.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 18772896
4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3623203
4-bromo-2-[(E)-2-nitroethenyl]-1-[(4-nitrophenyl)methoxy]benzene
CID 126374464
4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135698983
2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728613
2-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]guanidine
CID 16728610
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328393
N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389210
1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126266681

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 131666234) is 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is NC(=N/N=C/c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KKLDGWABWBRDHI-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H14BrN7O4/c18-12-3-1-10(2-4-12)9-28-14-6-5-13(25(26)27)7-11(14)8-21-22-16(19)15-17(20)24-29-23-15/h1-8H,9H2,(H2,19,22)(H2,20,24)/b21-8+.
What are the key properties of 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 460.25 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 131666234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).