5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid

C9H14ClNO2 — CID 87126735

IUPAC5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid
SMILESCCC(CCCl)C(C)(C#N)C(=O)O
InChIInChI=1S/C9H14ClNO2/c1-3-7(4-5-10)9(2,6-11)8(12)13/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyQFZPMJQVBBCEJG-UHFFFAOYSA-N
MW203.67 g/mol
LogP2.26
Rot. Bonds5

About 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid

5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid (PubChem CID 87126735) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid.

Molecular Properties

Compound Name5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid
PubChem CID87126735
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid
SMILESCCC(CCCl)C(C)(C#N)C(=O)O
InChIInChI=1S/C9H14ClNO2/c1-3-7(4-5-10)9(2,6-11)8(12)13/h7H,3-5H2,1-2H3,(H,12,13)
InChIKeyQFZPMJQVBBCEJG-UHFFFAOYSA-N
XLogP2.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid?
The IUPAC name of 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid (CID 87126735) is 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid.
What is the SMILES notation for 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid?
The canonical SMILES for 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid is CCC(CCCl)C(C)(C#N)C(=O)O.
What is the InChIKey of 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid?
The InChIKey is QFZPMJQVBBCEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-3-7(4-5-10)9(2,6-11)8(12)13/h7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid?
5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid has a molecular weight of 203.67 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-3-ethyl-2-methylpentanoic acid is sourced from PubChem (CID 87126735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).