7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide

C14H14BrNO4 — CID 154788824

IUPAC7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide
SMILESC[C@H](CO)N(C)C(=O)c1cc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C14H14BrNO4/c1-8(7-17)16(2)13(18)12-5-9-3-4-10(15)6-11(9)14(19)20-12/h3-6,8,17H,7H2,1-2H3/t8-/m1/s1
InChIKeyIPTCZFPOQXFCGU-MRVPVSSYSA-N
MW340.17 g/mol
LogP2.01
Rot. Bonds3

About 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide

7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide (PubChem CID 154788824) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide
PubChem CID154788824
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide
SMILESC[C@H](CO)N(C)C(=O)c1cc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C14H14BrNO4/c1-8(7-17)16(2)13(18)12-5-9-3-4-10(15)6-11(9)14(19)20-12/h3-6,8,17H,7H2,1-2H3/t8-/m1/s1
InChIKeyIPTCZFPOQXFCGU-MRVPVSSYSA-N
XLogP2.01
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide?
The IUPAC name of 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide (CID 154788824) is 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide?
The canonical SMILES for 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide is C[C@H](CO)N(C)C(=O)c1cc2ccc(Br)cc2c(=O)o1.
What is the InChIKey of 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide?
The InChIKey is IPTCZFPOQXFCGU-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-8(7-17)16(2)13(18)12-5-9-3-4-10(15)6-11(9)14(19)20-12/h3-6,8,17H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide?
7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide has a molecular weight of 340.17 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 154788824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).