2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid

C14H14BrNO4 — CID 62638707

IUPAC2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C14H14BrNO4/c1-8(14(18)19)16(2)7-9-5-13(17)20-12-6-10(15)3-4-11(9)12/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyYLABSYFIWRLDLD-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.46
Rot. Bonds4

About 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid

2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid (PubChem CID 62638707) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
PubChem CID62638707
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C14H14BrNO4/c1-8(14(18)19)16(2)7-9-5-13(17)20-12-6-10(15)3-4-11(9)12/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyYLABSYFIWRLDLD-UHFFFAOYSA-N
XLogP2.46
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
4-[[azetidin-3-yl(methyl)amino]methyl]-7-bromochromen-2-one
CID 66186453
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
CID 79646049
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
7-bromo-4-pentylchromen-2-one
CID 87859021
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid
CID 79790711
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid (CID 62638707) is 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
The InChIKey is YLABSYFIWRLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-8(14(18)19)16(2)7-9-5-13(17)20-12-6-10(15)3-4-11(9)12/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid?
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid has a molecular weight of 340.17 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 62638707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).