(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid

C12H15NO3 — CID 51887898

IUPAC(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
SMILESCN(C)[C@]1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C12H15NO3/c1-13(2)12(11(14)15)7-8-16-10-6-4-3-5-9(10)12/h3-6H,7-8H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyRXFJHEHCPOOGLF-GFCCVEGCSA-N
MW221.26 g/mol
LogP1.31
Rot. Bonds2

About (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid

(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 51887898) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
PubChem CID51887898
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
SMILESCN(C)[C@]1(C(=O)O)CCOc2ccccc21
InChIInChI=1S/C12H15NO3/c1-13(2)12(11(14)15)7-8-16-10-6-4-3-5-9(10)12/h3-6H,7-8H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyRXFJHEHCPOOGLF-GFCCVEGCSA-N
XLogP1.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid (CID 51887898) is (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid is CN(C)[C@]1(C(=O)O)CCOc2ccccc21.
What is the InChIKey of (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is RXFJHEHCPOOGLF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13(2)12(11(14)15)7-8-16-10-6-4-3-5-9(10)12/h3-6H,7-8H2,1-2H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid?
(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 51887898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).