(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide

C14H16N6O — CID 172979578

IUPAC(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc2c1C(C)(C)C(=O)NC2
InChIInChI=1S/C14H16N6O/c1-14(2)11-8(7-18-13(14)21)4-3-5-9(11)19-20-10(6-15)12(16)17/h3-5,19H,7H2,1-2H3,(H3,16,17)(H,18,21)/b20-10+
InChIKeyUYMNRXNBDKKJPV-KEBDBYFISA-N
MW284.32 g/mol
LogP0.82
Rot. Bonds3

About (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172979578) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172979578
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc2c1C(C)(C)C(=O)NC2
InChIInChI=1S/C14H16N6O/c1-14(2)11-8(7-18-13(14)21)4-3-5-9(11)19-20-10(6-15)12(16)17/h3-5,19H,7H2,1-2H3,(H3,16,17)(H,18,21)/b20-10+
InChIKeyUYMNRXNBDKKJPV-KEBDBYFISA-N
XLogP0.82
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide (CID 172979578) is (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc2c1C(C)(C)C(=O)NC2.
What is the InChIKey of (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is UYMNRXNBDKKJPV-KEBDBYFISA-N. The full InChI is InChI=1S/C14H16N6O/c1-14(2)11-8(7-18-13(14)21)4-3-5-9(11)19-20-10(6-15)12(16)17/h3-5,19H,7H2,1-2H3,(H3,16,17)(H,18,21)/b20-10+.
What are the key properties of (1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 284.32 g/mol, XLogP of 0.82, 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-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).