acetic acid;2-chloropentanoic acid;pyridine

C12H18ClNO4 — CID 173457755

IUPACacetic acid;2-chloropentanoic acid;pyridine
SMILESCC(=O)O.CCCC(Cl)C(=O)O.c1ccncc1
InChIInChI=1S/C5H9ClO2.C5H5N.C2H4O2/c1-2-3-4(6)5(7)8;1-2-4-6-5-3-1;1-2(3)4/h4H,2-3H2,1H3,(H,7,8);1-5H;1H3,(H,3,4)
InChIKeyISAMNHSRZCEJOG-UHFFFAOYSA-N
MW275.73 g/mol
LogP2.65
Rot. Bonds3

About acetic acid;2-chloropentanoic acid;pyridine

acetic acid;2-chloropentanoic acid;pyridine (PubChem CID 173457755) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is acetic acid;2-chloropentanoic acid;pyridine.

Molecular Properties

Compound Nameacetic acid;2-chloropentanoic acid;pyridine
PubChem CID173457755
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Nameacetic acid;2-chloropentanoic acid;pyridine
SMILESCC(=O)O.CCCC(Cl)C(=O)O.c1ccncc1
InChIInChI=1S/C5H9ClO2.C5H5N.C2H4O2/c1-2-3-4(6)5(7)8;1-2-4-6-5-3-1;1-2(3)4/h4H,2-3H2,1H3,(H,7,8);1-5H;1H3,(H,3,4)
InChIKeyISAMNHSRZCEJOG-UHFFFAOYSA-N
XLogP2.65
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90997450
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CID 66630740
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CID 158052279
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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloropentanoic acid;pyridine?
The IUPAC name of acetic acid;2-chloropentanoic acid;pyridine (CID 173457755) is acetic acid;2-chloropentanoic acid;pyridine.
What is the SMILES notation for acetic acid;2-chloropentanoic acid;pyridine?
The canonical SMILES for acetic acid;2-chloropentanoic acid;pyridine is CC(=O)O.CCCC(Cl)C(=O)O.c1ccncc1.
What is the InChIKey of acetic acid;2-chloropentanoic acid;pyridine?
The InChIKey is ISAMNHSRZCEJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.C5H5N.C2H4O2/c1-2-3-4(6)5(7)8;1-2-4-6-5-3-1;1-2(3)4/h4H,2-3H2,1H3,(H,7,8);1-5H;1H3,(H,3,4).
What are the key properties of acetic acid;2-chloropentanoic acid;pyridine?
acetic acid;2-chloropentanoic acid;pyridine has a molecular weight of 275.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloropentanoic acid;pyridine is sourced from PubChem (CID 173457755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).