(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide

C9H8ClN5O — CID 172980240

IUPAC(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C9H8ClN5O/c10-6-3-5(1-2-8(6)16)14-15-7(4-11)9(12)13/h1-3,14,16H,(H3,12,13)/b15-7+
InChIKeyQNOLQTPPAIMAHO-VIZOYTHASA-N
MW237.65 g/mol
LogP1.27
Rot. Bonds3

About (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172980240) has the molecular formula C9H8ClN5O and a molecular weight of 237.65 g/mol. Its IUPAC name is (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
PubChem CID172980240
Molecular FormulaC9H8ClN5O
Molecular Weight237.65 g/mol
Exact Mass237.04
IUPAC Name(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C9H8ClN5O/c10-6-3-5(1-2-8(6)16)14-15-7(4-11)9(12)13/h1-3,14,16H,(H3,12,13)/b15-7+
InChIKeyQNOLQTPPAIMAHO-VIZOYTHASA-N
XLogP1.27
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979432
(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979437
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide (CID 172980240) is (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(O)c(Cl)c1.
What is the InChIKey of (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is QNOLQTPPAIMAHO-VIZOYTHASA-N. The full InChI is InChI=1S/C9H8ClN5O/c10-6-3-5(1-2-8(6)16)14-15-7(4-11)9(12)13/h1-3,14,16H,(H3,12,13)/b15-7+.
What are the key properties of (1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 237.65 g/mol, XLogP of 1.27, 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-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).