4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C12H12BrN5O4 — CID 1004986

IUPAC4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2nonc2N)c(OC)cc1Br
InChIInChI=1S/C12H12BrN5O4/c1-20-8-4-7(13)9(21-2)3-6(8)5-15-16-12(19)10-11(14)18-22-17-10/h3-5H,1-2H3,(H2,14,18)(H,16,19)
InChIKeyQHTKXMUBFRJAOZ-UHFFFAOYSA-N
MW370.16 g/mol
LogP1.20
Rot. Bonds5

About 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 1004986) has the molecular formula C12H12BrN5O4 and a molecular weight of 370.16 g/mol. Its IUPAC name is 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID1004986
Molecular FormulaC12H12BrN5O4
Molecular Weight370.16 g/mol
Exact Mass369.01
IUPAC Name4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2nonc2N)c(OC)cc1Br
InChIInChI=1S/C12H12BrN5O4/c1-20-8-4-7(13)9(21-2)3-6(8)5-15-16-12(19)10-11(14)18-22-17-10/h3-5H,1-2H3,(H2,14,18)(H,16,19)
InChIKeyQHTKXMUBFRJAOZ-UHFFFAOYSA-N
XLogP1.20
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135606159
4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 40542746
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5074141
4-amino-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5376561
4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 137089066
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135909224
4-amino-N-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5368165
5-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 1282664
4-amino-N-[(E)-(3-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5339905
4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5335517
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-5-chloro-2-methoxybenzamide
CID 6737092

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 1004986) is 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is COc1cc(C=NNC(=O)c2nonc2N)c(OC)cc1Br.
What is the InChIKey of 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is QHTKXMUBFRJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O4/c1-20-8-4-7(13)9(21-2)3-6(8)5-15-16-12(19)10-11(14)18-22-17-10/h3-5H,1-2H3,(H2,14,18)(H,16,19).
What are the key properties of 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 370.16 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 1004986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).