chloro 4-cyanohexanoate

C7H10ClNO2 — CID 174347302

IUPACchloro 4-cyanohexanoate
SMILESCCC(C#N)CCC(=O)OCl
InChIInChI=1S/C7H10ClNO2/c1-2-6(5-9)3-4-7(10)11-8/h6H,2-4H2,1H3
InChIKeyXGFDZXSIMBAGEG-UHFFFAOYSA-N
MW175.61 g/mol
LogP2.01
Rot. Bonds4

About chloro 4-cyanohexanoate

chloro 4-cyanohexanoate (PubChem CID 174347302) has the molecular formula C7H10ClNO2 and a molecular weight of 175.61 g/mol. Its IUPAC name is chloro 4-cyanohexanoate.

Molecular Properties

Compound Namechloro 4-cyanohexanoate
PubChem CID174347302
Molecular FormulaC7H10ClNO2
Molecular Weight175.61 g/mol
Exact Mass175.04
IUPAC Namechloro 4-cyanohexanoate
SMILESCCC(C#N)CCC(=O)OCl
InChIInChI=1S/C7H10ClNO2/c1-2-6(5-9)3-4-7(10)11-8/h6H,2-4H2,1H3
InChIKeyXGFDZXSIMBAGEG-UHFFFAOYSA-N
XLogP2.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.61
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-cyanohexanoate
CID 13096120
diethyl 4-cyanoheptanedioate
CID 14911872
chloro 4-cyano-4-phenylbutanoate
CID 174411530
dichloro 3-methylhexanedioate
CID 88838757
2-ethylpentanenitrile;phosphoric acid;hydrate
CID 87127750
chloro butanoate;silver
CID 175006777
methyl 4-cyano-4-hydroxybutanoate
CID 59528037
2-ethylhept-6-ynenitrile
CID 25268245
diethyl (2R)-2-cyanopentanedioate
CID 51381364
ethyl (3R)-3-cyanohexanoate
CID 129391759
methyl 4,4-dicyanobutanoate
CID 14027172
2-ethylhept-5-enenitrile
CID 123154860

Frequently Asked Questions

What is the IUPAC name of chloro 4-cyanohexanoate?
The IUPAC name of chloro 4-cyanohexanoate (CID 174347302) is chloro 4-cyanohexanoate.
What is the SMILES notation for chloro 4-cyanohexanoate?
The canonical SMILES for chloro 4-cyanohexanoate is CCC(C#N)CCC(=O)OCl.
What is the InChIKey of chloro 4-cyanohexanoate?
The InChIKey is XGFDZXSIMBAGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO2/c1-2-6(5-9)3-4-7(10)11-8/h6H,2-4H2,1H3.
What are the key properties of chloro 4-cyanohexanoate?
chloro 4-cyanohexanoate has a molecular weight of 175.61 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-cyanohexanoate is sourced from PubChem (CID 174347302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).