2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium

C12H12N2O4P+ — CID 67942133

IUPAC2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium
SMILESNC(=O)c1nccc2ccc(CCO[P+](=O)O)cc12
InChIInChI=1S/C12H11N2O4P/c13-12(15)11-10-7-8(4-6-18-19(16)17)1-2-9(10)3-5-14-11/h1-3,5,7H,4,6H2,(H2-,13,15,16,17)/p+1
InChIKeyMRZQQYALKMTSOC-UHFFFAOYSA-O
MW279.21 g/mol
LogP1.54
Rot. Bonds5

About 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium

2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium (PubChem CID 67942133) has the molecular formula C12H12N2O4P+ and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium
PubChem CID67942133
Molecular FormulaC12H12N2O4P+
Molecular Weight279.21 g/mol
Exact Mass279.05
IUPAC Name2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium
SMILESNC(=O)c1nccc2ccc(CCO[P+](=O)O)cc12
InChIInChI=1S/C12H11N2O4P/c13-12(15)11-10-7-8(4-6-18-19(16)17)1-2-9(10)3-5-14-11/h1-3,5,7H,4,6H2,(H2-,13,15,16,17)/p+1
InChIKeyMRZQQYALKMTSOC-UHFFFAOYSA-O
XLogP1.54
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium?
The IUPAC name of 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium (CID 67942133) is 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium?
The canonical SMILES for 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium is NC(=O)c1nccc2ccc(CCO[P+](=O)O)cc12.
What is the InChIKey of 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium?
The InChIKey is MRZQQYALKMTSOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N2O4P/c13-12(15)11-10-7-8(4-6-18-19(16)17)1-2-9(10)3-5-14-11/h1-3,5,7H,4,6H2,(H2-,13,15,16,17)/p+1.
What are the key properties of 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium?
2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium has a molecular weight of 279.21 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carbamoylisoquinolin-7-yl)ethoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 67942133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).