(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide

C16H14BrN5O — CID 172977746

IUPAC(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(-c2ccccc2O)ccc(C)c1Br
InChIInChI=1S/C16H14BrN5O/c1-9-6-7-11(10-4-2-3-5-13(10)23)15(14(9)17)22-21-12(8-18)16(19)20/h2-7,22-23H,1H3,(H3,19,20)/b21-12+
InChIKeyVFIQRRHQZRZRNA-CIAFOILYSA-N
MW372.23 g/mol
LogP3.36
Rot. Bonds4

About (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977746) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
PubChem CID172977746
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(-c2ccccc2O)ccc(C)c1Br
InChIInChI=1S/C16H14BrN5O/c1-9-6-7-11(10-4-2-3-5-13(10)23)15(14(9)17)22-21-12(8-18)16(19)20/h2-7,22-23H,1H3,(H3,19,20)/b21-12+
InChIKeyVFIQRRHQZRZRNA-CIAFOILYSA-N
XLogP3.36
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977129
(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979697
(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172980034
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976779
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172976805
(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide
CID 172979166
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide (CID 172977746) is (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(-c2ccccc2O)ccc(C)c1Br.
What is the InChIKey of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is VFIQRRHQZRZRNA-CIAFOILYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c1-9-6-7-11(10-4-2-3-5-13(10)23)15(14(9)17)22-21-12(8-18)16(19)20/h2-7,22-23H,1H3,(H3,19,20)/b21-12+.
What are the key properties of (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 372.23 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).