(6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid

C12H13BrN2O3 — CID 174214352

IUPAC(6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid
SMILESCN(CC1Cc2cc(Br)ccc2C(=O)N1)C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-15(12(17)18)6-9-5-7-4-8(13)2-3-10(7)11(16)14-9/h2-4,9H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyHGMCCDALHXHSPI-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.71
Rot. Bonds2

About (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid

(6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid (PubChem CID 174214352) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid
PubChem CID174214352
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name(6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid
SMILESCN(CC1Cc2cc(Br)ccc2C(=O)N1)C(=O)O
InChIInChI=1S/C12H13BrN2O3/c1-15(12(17)18)6-9-5-7-4-8(13)2-3-10(7)11(16)14-9/h2-4,9H,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyHGMCCDALHXHSPI-UHFFFAOYSA-N
XLogP1.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid?
The IUPAC name of (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid (CID 174214352) is (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid.
What is the SMILES notation for (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid?
The canonical SMILES for (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid is CN(CC1Cc2cc(Br)ccc2C(=O)N1)C(=O)O.
What is the InChIKey of (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid?
The InChIKey is HGMCCDALHXHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-15(12(17)18)6-9-5-7-4-8(13)2-3-10(7)11(16)14-9/h2-4,9H,5-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid?
(6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid has a molecular weight of 313.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl-methylcarbamic acid is sourced from PubChem (CID 174214352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).