3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide

C14H11Br2IN4 — CID 156645913

IUPAC3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1cccc(N(I)c2ccc(Br)cc2Br)c1
InChIInChI=1S/C14H11Br2IN4/c15-10-4-5-13(12(16)7-10)21(17)11-3-1-2-9(6-11)14(19)20-8-18/h1-8H,(H3,18,19,20)
InChIKeyJDFOXSZMGKJILO-UHFFFAOYSA-N
MW521.98 g/mol
LogP5.01
Rot. Bonds4

About 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide

3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide (PubChem CID 156645913) has the molecular formula C14H11Br2IN4 and a molecular weight of 521.98 g/mol. Its IUPAC name is 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide
PubChem CID156645913
Molecular FormulaC14H11Br2IN4
Molecular Weight521.98 g/mol
Exact Mass519.84
IUPAC Name3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1cccc(N(I)c2ccc(Br)cc2Br)c1
InChIInChI=1S/C14H11Br2IN4/c15-10-4-5-13(12(16)7-10)21(17)11-3-1-2-9(6-11)14(19)20-8-18/h1-8H,(H3,18,19,20)
InChIKeyJDFOXSZMGKJILO-UHFFFAOYSA-N
XLogP5.01
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide
CID 142958227
2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
CID 142958219
N'-amino-3-bromobenzenecarboximidamide
CID 83534045
3-[(5-bromo-2-pyridinyl)-methylamino]benzenecarboximidamide
CID 55137507
3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 82787536
3-bromo-N-iodo-N-phenylaniline
CID 143818011
1-(2,5-dibromophenyl)-1-(3-methylsulfonylphenyl)guanidine
CID 174365963
2,4-dibromo-N-(4-bromophenyl)-N-(2,4-dibromophenyl)aniline
CID 14223742
3-bromo-N'-propan-2-ylbenzenecarboximidamide
CID 62049372
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
3-bromo-N'-propylbenzenecarboximidamide
CID 62049964

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide?
The IUPAC name of 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide (CID 156645913) is 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide.
What is the SMILES notation for 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide?
The canonical SMILES for 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide is [H]/N=C/N=C(\N)c1cccc(N(I)c2ccc(Br)cc2Br)c1.
What is the InChIKey of 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide?
The InChIKey is JDFOXSZMGKJILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2IN4/c15-10-4-5-13(12(16)7-10)21(17)11-3-1-2-9(6-11)14(19)20-8-18/h1-8H,(H3,18,19,20).
What are the key properties of 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide?
3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide has a molecular weight of 521.98 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromo-N-iodoanilino)-N'-methanimidoylbenzenecarboximidamide is sourced from PubChem (CID 156645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).