(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid

C12H12N2O3 — CID 118095585

IUPAC(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid
SMILESCc1[nH]c(=O)c(CNC(=O)O)c2ccccc12
InChIInChI=1S/C12H12N2O3/c1-7-8-4-2-3-5-9(8)10(11(15)14-7)6-13-12(16)17/h2-5,13H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJHUOYLFNZYDZGH-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.60
Rot. Bonds2

About (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid

(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid (PubChem CID 118095585) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid.

Molecular Properties

Compound Name(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid
PubChem CID118095585
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid
SMILESCc1[nH]c(=O)c(CNC(=O)O)c2ccccc12
InChIInChI=1S/C12H12N2O3/c1-7-8-4-2-3-5-9(8)10(11(15)14-7)6-13-12(16)17/h2-5,13H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJHUOYLFNZYDZGH-UHFFFAOYSA-N
XLogP1.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid?
The IUPAC name of (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid (CID 118095585) is (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid.
What is the SMILES notation for (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid?
The canonical SMILES for (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid is Cc1[nH]c(=O)c(CNC(=O)O)c2ccccc12.
What is the InChIKey of (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid?
The InChIKey is JHUOYLFNZYDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-8-4-2-3-5-9(8)10(11(15)14-7)6-13-12(16)17/h2-5,13H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid?
(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid has a molecular weight of 232.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid is sourced from PubChem (CID 118095585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).