2-aminoacetic acid;1-chloropentane;phthalic acid

C15H22ClNO6 — CID 175042010

IUPAC2-aminoacetic acid;1-chloropentane;phthalic acid
SMILESCCCCCCl.NCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C5H11Cl.C2H5NO2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4-5-6;3-1-2(4)5/h1-4H,(H,9,10)(H,11,12);2-5H2,1H3;1,3H2,(H,4,5)
InChIKeyJTKCVVNVBWBWJW-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.53
Rot. Bonds6

About 2-aminoacetic acid;1-chloropentane;phthalic acid

2-aminoacetic acid;1-chloropentane;phthalic acid (PubChem CID 175042010) has the molecular formula C15H22ClNO6 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-aminoacetic acid;1-chloropentane;phthalic acid.

Molecular Properties

Compound Name2-aminoacetic acid;1-chloropentane;phthalic acid
PubChem CID175042010
Molecular FormulaC15H22ClNO6
Molecular Weight347.80 g/mol
Exact Mass347.11
IUPAC Name2-aminoacetic acid;1-chloropentane;phthalic acid
SMILESCCCCCCl.NCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C5H11Cl.C2H5NO2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4-5-6;3-1-2(4)5/h1-4H,(H,9,10)(H,11,12);2-5H2,1H3;1,3H2,(H,4,5)
InChIKeyJTKCVVNVBWBWJW-UHFFFAOYSA-N
XLogP2.53
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;1-chloropentane;phthalic acid?
The IUPAC name of 2-aminoacetic acid;1-chloropentane;phthalic acid (CID 175042010) is 2-aminoacetic acid;1-chloropentane;phthalic acid.
What is the SMILES notation for 2-aminoacetic acid;1-chloropentane;phthalic acid?
The canonical SMILES for 2-aminoacetic acid;1-chloropentane;phthalic acid is CCCCCCl.NCC(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 2-aminoacetic acid;1-chloropentane;phthalic acid?
The InChIKey is JTKCVVNVBWBWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C5H11Cl.C2H5NO2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4-5-6;3-1-2(4)5/h1-4H,(H,9,10)(H,11,12);2-5H2,1H3;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;1-chloropentane;phthalic acid?
2-aminoacetic acid;1-chloropentane;phthalic acid has a molecular weight of 347.80 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;1-chloropentane;phthalic acid is sourced from PubChem (CID 175042010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).