(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide

C9H7BrIN5O — CID 172976805

IUPAC(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)ccc(I)c1O
InChIInChI=1S/C9H7BrIN5O/c10-4-1-2-5(11)8(17)7(4)16-15-6(3-12)9(13)14/h1-2,16-17H,(H3,13,14)/b15-6+
InChIKeySLYYFNXBIVUESG-GIDUJCDVSA-N
MW408.00 g/mol
LogP1.99
Rot. Bonds3

About (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172976805) has the molecular formula C9H7BrIN5O and a molecular weight of 408.00 g/mol. Its IUPAC name is (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide
PubChem CID172976805
Molecular FormulaC9H7BrIN5O
Molecular Weight408.00 g/mol
Exact Mass406.89
IUPAC Name(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)ccc(I)c1O
InChIInChI=1S/C9H7BrIN5O/c10-4-1-2-5(11)8(17)7(4)16-15-6(3-12)9(13)14/h1-2,16-17H,(H3,13,14)/b15-6+
InChIKeySLYYFNXBIVUESG-GIDUJCDVSA-N
XLogP1.99
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.00
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
(1Z)-2-amino-N-(3-fluoro-2-hydroxy-4-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172979869
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-2-imino-N-(2-iodo-6-nitroanilino)ethanimidoyl cyanide
CID 172978847
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-(4,6-dibromo-2-chloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978006
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide (CID 172976805) is (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Br)ccc(I)c1O.
What is the InChIKey of (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is SLYYFNXBIVUESG-GIDUJCDVSA-N. The full InChI is InChI=1S/C9H7BrIN5O/c10-4-1-2-5(11)8(17)7(4)16-15-6(3-12)9(13)14/h1-2,16-17H,(H3,13,14)/b15-6+.
What are the key properties of (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 408.00 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).