(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide

C16H14ClN5O — CID 172979697

IUPAC(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Cl)cccc1-c1cccc(C)c1O
InChIInChI=1S/C16H14ClN5O/c1-9-4-2-6-11(15(9)23)10-5-3-7-12(17)14(10)22-21-13(8-18)16(19)20/h2-7,22-23H,1H3,(H3,19,20)/b21-13+
InChIKeyNBIJZAZQKUOKMJ-FYJGNVAPSA-N
MW327.78 g/mol
LogP3.25
Rot. Bonds4

About (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979697) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172979697
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Cl)cccc1-c1cccc(C)c1O
InChIInChI=1S/C16H14ClN5O/c1-9-4-2-6-11(15(9)23)10-5-3-7-12(17)14(10)22-21-13(8-18)16(19)20/h2-7,22-23H,1H3,(H3,19,20)/b21-13+
InChIKeyNBIJZAZQKUOKMJ-FYJGNVAPSA-N
XLogP3.25
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.25
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

(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
2-[[2-chloro-6-(2-hydroxy-3-methylphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341344
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977746
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
CID 172977325
(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide (CID 172979697) is (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Cl)cccc1-c1cccc(C)c1O.
What is the InChIKey of (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is NBIJZAZQKUOKMJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-9-4-2-6-11(15(9)23)10-5-3-7-12(17)14(10)22-21-13(8-18)16(19)20/h2-7,22-23H,1H3,(H3,19,20)/b21-13+.
What are the key properties of (1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 327.78 g/mol, XLogP of 3.25, 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-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).