(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid

C11H9BrN2O3 — CID 178029475

IUPAC(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid
SMILESO=C(O)NCc1cc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C11H9BrN2O3/c12-7-1-2-9-6(3-7)4-8(14-10(9)15)5-13-11(16)17/h1-4,13H,5H2,(H,14,15)(H,16,17)
InChIKeyOLYPWQHBTOLMTE-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.06
Rot. Bonds2

About (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid

(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid (PubChem CID 178029475) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid.

Molecular Properties

Compound Name(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid
PubChem CID178029475
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid
SMILESO=C(O)NCc1cc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C11H9BrN2O3/c12-7-1-2-9-6(3-7)4-8(14-10(9)15)5-13-11(16)17/h1-4,13H,5H2,(H,14,15)(H,16,17)
InChIKeyOLYPWQHBTOLMTE-UHFFFAOYSA-N
XLogP2.06
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1H-indol-2-ylmethylcarbamic acid
CID 68691362
methyl 5-(6-bromo-1-oxoisochromen-3-yl)pentanoate;methyl 5-(6-bromo-1-oxo-2H-isoquinolin-3-yl)pentanoate
CID 159372045
4-[(5-bromo-1H-indol-2-yl)methylcarbamoylamino]butanoic acid
CID 122010276
(7-bromoquinolin-2-yl)methylcarbamic acid
CID 68901462
1-(5-bromo-1H-indol-2-yl)-N-[(5-bromo-1H-indol-2-yl)methyl]methanamine
CID 155191549
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667
[4-bromo-2-(2,2-difluoroethyl)phenyl]methylcarbamic acid
CID 159543729
2-amino-5-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106382415
3-[(6-bromo-1H-indol-2-yl)methylamino]butanoic acid
CID 167896042
6-bromo-1-ethyl-2H-isoquinolin-3-one
CID 59107795
6-bromo-1-oxoisochromene-3-carboxylic acid
CID 114517449
3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one
CID 84621191

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid?
The IUPAC name of (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid (CID 178029475) is (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid.
What is the SMILES notation for (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid?
The canonical SMILES for (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid is O=C(O)NCc1cc2cc(Br)ccc2c(=O)[nH]1.
What is the InChIKey of (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid?
The InChIKey is OLYPWQHBTOLMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-7-1-2-9-6(3-7)4-8(14-10(9)15)5-13-11(16)17/h1-4,13H,5H2,(H,14,15)(H,16,17).
What are the key properties of (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid?
(6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid has a molecular weight of 297.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-oxo-2H-isoquinolin-3-yl)methylcarbamic acid is sourced from PubChem (CID 178029475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).