2-[chloro(cyano)methylidene]pentanoic acid

C7H8ClNO2 — CID 87221585

IUPAC2-[chloro(cyano)methylidene]pentanoic acid
SMILESCCCC(C(=O)O)=C(Cl)C#N
InChIInChI=1S/C7H8ClNO2/c1-2-3-5(7(10)11)6(8)4-9/h2-3H2,1H3,(H,10,11)
InChIKeyMXMBGLLJHUNHRP-UHFFFAOYSA-N
MW173.60 g/mol
LogP1.89
Rot. Bonds3

About 2-[chloro(cyano)methylidene]pentanoic acid

2-[chloro(cyano)methylidene]pentanoic acid (PubChem CID 87221585) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 2-[chloro(cyano)methylidene]pentanoic acid.

Molecular Properties

Compound Name2-[chloro(cyano)methylidene]pentanoic acid
PubChem CID87221585
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name2-[chloro(cyano)methylidene]pentanoic acid
SMILESCCCC(C(=O)O)=C(Cl)C#N
InChIInChI=1S/C7H8ClNO2/c1-2-3-5(7(10)11)6(8)4-9/h2-3H2,1H3,(H,10,11)
InChIKeyMXMBGLLJHUNHRP-UHFFFAOYSA-N
XLogP1.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(dicyanomethylidene)butanoic acid
CID 129021812
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
(E)-3-cyano-2-ethylnon-2-enoic acid
CID 87122960
2-(1-cyanopropylidene)octanoic acid
CID 87122961
2-(1,2,2,2-tetrachloroethylidene)hexanoic acid
CID 173169769
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
1,1,1-trichloropentan-2-one
CID 87815684
2-(1-hydroxybutylidene)propanedinitrile
CID 21426774
2-cyano-5-methyl-3-propylhex-2-enoic acid
CID 173257951
(Z)-2-propyl-3-tripropylsilylbut-2-enedioic acid
CID 87789495
4,5-dipropyloct-4-ene-3,6-dione
CID 142732258
butanoyl chloride;hydroiodide
CID 162309857

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(cyano)methylidene]pentanoic acid?
The IUPAC name of 2-[chloro(cyano)methylidene]pentanoic acid (CID 87221585) is 2-[chloro(cyano)methylidene]pentanoic acid.
What is the SMILES notation for 2-[chloro(cyano)methylidene]pentanoic acid?
The canonical SMILES for 2-[chloro(cyano)methylidene]pentanoic acid is CCCC(C(=O)O)=C(Cl)C#N.
What is the InChIKey of 2-[chloro(cyano)methylidene]pentanoic acid?
The InChIKey is MXMBGLLJHUNHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-2-3-5(7(10)11)6(8)4-9/h2-3H2,1H3,(H,10,11).
What are the key properties of 2-[chloro(cyano)methylidene]pentanoic acid?
2-[chloro(cyano)methylidene]pentanoic acid has a molecular weight of 173.60 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(cyano)methylidene]pentanoic acid is sourced from PubChem (CID 87221585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).