(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide

C13H15N3O2 — CID 135449505

IUPAC(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide
SMILESCC1(C)Cc2ccccc2C(/C(=N/O)C(N)=O)=N1
InChIInChI=1S/C13H15N3O2/c1-13(2)7-8-5-3-4-6-9(8)10(15-13)11(16-18)12(14)17/h3-6,18H,7H2,1-2H3,(H2,14,17)/b16-11-
InChIKeyAEYZGCDFSMSMSP-WJDWOHSUSA-N
MW245.28 g/mol
LogP1.13
Rot. Bonds2

About (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide

(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide (PubChem CID 135449505) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide
PubChem CID135449505
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide
SMILESCC1(C)Cc2ccccc2C(/C(=N/O)C(N)=O)=N1
InChIInChI=1S/C13H15N3O2/c1-13(2)7-8-5-3-4-6-9(8)10(15-13)11(16-18)12(14)17/h3-6,18H,7H2,1-2H3,(H2,14,17)/b16-11-
InChIKeyAEYZGCDFSMSMSP-WJDWOHSUSA-N
XLogP1.13
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide?
The IUPAC name of (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide (CID 135449505) is (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide is CC1(C)Cc2ccccc2C(/C(=N/O)C(N)=O)=N1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide?
The InChIKey is AEYZGCDFSMSMSP-WJDWOHSUSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(2)7-8-5-3-4-6-9(8)10(15-13)11(16-18)12(14)17/h3-6,18H,7H2,1-2H3,(H2,14,17)/b16-11-.
What are the key properties of (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide?
(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide has a molecular weight of 245.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetamide is sourced from PubChem (CID 135449505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).