2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid

C12H11Cl2NO3 — CID 170879562

IUPAC2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid
SMILESNC(CC1=C(Cl)c2cc(Cl)ccc2OC1)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c13-7-1-2-10-8(4-7)11(14)6(5-18-10)3-9(15)12(16)17/h1-2,4,9H,3,5,15H2,(H,16,17)
InChIKeyGHMSHSKNSLWZNC-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.48
Rot. Bonds3

About 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid

2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid (PubChem CID 170879562) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid
PubChem CID170879562
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid
SMILESNC(CC1=C(Cl)c2cc(Cl)ccc2OC1)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c13-7-1-2-10-8(4-7)11(14)6(5-18-10)3-9(15)12(16)17/h1-2,4,9H,3,5,15H2,(H,16,17)
InChIKeyGHMSHSKNSLWZNC-UHFFFAOYSA-N
XLogP2.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid (CID 170879562) is 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid is NC(CC1=C(Cl)c2cc(Cl)ccc2OC1)C(=O)O.
What is the InChIKey of 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid?
The InChIKey is GHMSHSKNSLWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c13-7-1-2-10-8(4-7)11(14)6(5-18-10)3-9(15)12(16)17/h1-2,4,9H,3,5,15H2,(H,16,17).
What are the key properties of 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid?
2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid has a molecular weight of 288.13 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,6-dichloro-2H-chromen-3-yl)propanoic acid is sourced from PubChem (CID 170879562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).