5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid

C16H17Cl2NO4 — CID 57186636

IUPAC5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
SMILESN#CC(CCCC(=O)O)(CCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO4/c17-12-6-5-11(9-13(12)18)16(10-19,7-1-3-14(20)21)8-2-4-15(22)23/h5-6,9H,1-4,7-8H2,(H,20,21)(H,22,23)
InChIKeyHZQGOSUEHONNAG-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.26
Rot. Bonds9

About 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid

5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid (PubChem CID 57186636) has the molecular formula C16H17Cl2NO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid.

Molecular Properties

Compound Name5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
PubChem CID57186636
Molecular FormulaC16H17Cl2NO4
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Name5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
SMILESN#CC(CCCC(=O)O)(CCCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO4/c17-12-6-5-11(9-13(12)18)16(10-19,7-1-3-14(20)21)8-2-4-15(22)23/h5-6,9H,1-4,7-8H2,(H,20,21)(H,22,23)
InChIKeyHZQGOSUEHONNAG-UHFFFAOYSA-N
XLogP4.26
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
CID 22376646
(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
CID 101140343
4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
CID 22741721
7-amino-4-carbamoyl-4-(3,4-dichlorophenyl)-7-oxoheptanoic acid
CID 18426773
2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide
CID 57234312
3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
CID 22376634
5-amino-2-(3-aminopropyl)-2-(4-chlorophenyl)pentanenitrile
CID 70626867
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
4-cyano-4-phenylheptanoic acid
CID 13260830
1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol
CID 154188534
3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
CID 119351201
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
CID 91530799

Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid?
The IUPAC name of 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid (CID 57186636) is 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid.
What is the SMILES notation for 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid?
The canonical SMILES for 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid is N#CC(CCCC(=O)O)(CCCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid?
The InChIKey is HZQGOSUEHONNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4/c17-12-6-5-11(9-13(12)18)16(10-19,7-1-3-14(20)21)8-2-4-15(22)23/h5-6,9H,1-4,7-8H2,(H,20,21)(H,22,23).
What are the key properties of 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid?
5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid has a molecular weight of 358.22 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid is sourced from PubChem (CID 57186636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).