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

C11H11N5O2 — CID 172980128

IUPAC(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(C)=O)c1O
InChIInChI=1S/C11H11N5O2/c1-6(17)7-3-2-4-8(10(7)18)15-16-9(5-12)11(13)14/h2-4,15,18H,1H3,(H3,13,14)/b16-9+
InChIKeyIVYAORNTOCGFFS-CXUHLZMHSA-N
MW245.24 g/mol
LogP0.82
Rot. Bonds4

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

(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide (PubChem CID 172980128) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
PubChem CID172980128
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(C(C)=O)c1O
InChIInChI=1S/C11H11N5O2/c1-6(17)7-3-2-4-8(10(7)18)15-16-9(5-12)11(13)14/h2-4,15,18H,1H3,(H3,13,14)/b16-9+
InChIKeyIVYAORNTOCGFFS-CXUHLZMHSA-N
XLogP0.82
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-phenylbenzoate
CID 172979293
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172978881
(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172980056
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide (CID 172980128) is (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(C(C)=O)c1O.
What is the InChIKey of (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
The InChIKey is IVYAORNTOCGFFS-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-6(17)7-3-2-4-8(10(7)18)15-16-9(5-12)11(13)14/h2-4,15,18H,1H3,(H3,13,14)/b16-9+.
What are the key properties of (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide?
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide has a molecular weight of 245.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).