2-aminopropanoic acid;benzene

C9H13NO2 — CID 18362175

IUPAC2-aminopropanoic acid;benzene
SMILESCC(N)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C3H7NO2/c1-2-4-6-5-3-1;1-2(4)3(5)6/h1-6H;2H,4H2,1H3,(H,5,6)
InChIKeyVSWUYZZBBRJPAR-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.10
Rot. Bonds1

About 2-aminopropanoic acid;benzene

2-aminopropanoic acid;benzene (PubChem CID 18362175) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-aminopropanoic acid;benzene.

Molecular Properties

Compound Name2-aminopropanoic acid;benzene
PubChem CID18362175
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-aminopropanoic acid;benzene
SMILESCC(N)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C3H7NO2/c1-2-4-6-5-3-1;1-2(4)3(5)6/h1-6H;2H,4H2,1H3,(H,5,6)
InChIKeyVSWUYZZBBRJPAR-UHFFFAOYSA-N
XLogP1.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;benzene?
The IUPAC name of 2-aminopropanoic acid;benzene (CID 18362175) is 2-aminopropanoic acid;benzene.
What is the SMILES notation for 2-aminopropanoic acid;benzene?
The canonical SMILES for 2-aminopropanoic acid;benzene is CC(N)C(=O)O.c1ccccc1.
What is the InChIKey of 2-aminopropanoic acid;benzene?
The InChIKey is VSWUYZZBBRJPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H7NO2/c1-2-4-6-5-3-1;1-2(4)3(5)6/h1-6H;2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopropanoic acid;benzene?
2-aminopropanoic acid;benzene has a molecular weight of 167.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;benzene is sourced from PubChem (CID 18362175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).