2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid

C11H8ClNO5 — CID 154942120

IUPAC2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid
SMILESCc1c(C#N)cc(Cl)cc1OC(C(=O)O)C(=O)O
InChIInChI=1S/C11H8ClNO5/c1-5-6(4-13)2-7(12)3-8(5)18-9(10(14)15)11(16)17/h2-3,9H,1H3,(H,14,15)(H,16,17)
InChIKeyRVURDDFVZVPNFZ-UHFFFAOYSA-N
MW269.64 g/mol
LogP1.44
Rot. Bonds4

About 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid

2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid (PubChem CID 154942120) has the molecular formula C11H8ClNO5 and a molecular weight of 269.64 g/mol. Its IUPAC name is 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid.

Molecular Properties

Compound Name2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid
PubChem CID154942120
Molecular FormulaC11H8ClNO5
Molecular Weight269.64 g/mol
Exact Mass269.01
IUPAC Name2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid
SMILESCc1c(C#N)cc(Cl)cc1OC(C(=O)O)C(=O)O
InChIInChI=1S/C11H8ClNO5/c1-5-6(4-13)2-7(12)3-8(5)18-9(10(14)15)11(16)17/h2-3,9H,1H3,(H,14,15)(H,16,17)
InChIKeyRVURDDFVZVPNFZ-UHFFFAOYSA-N
XLogP1.44
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.64
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 164906500
CID 164906500
5-amino-3-(difluoromethoxy)-2-methylbenzonitrile
CID 171013595
4-chloro-2-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 63083316
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 114323738
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649
2-(5-chloro-2-cyanophenoxy)-N-methylpropanamide
CID 114322693
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid?
The IUPAC name of 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid (CID 154942120) is 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid.
What is the SMILES notation for 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid?
The canonical SMILES for 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid is Cc1c(C#N)cc(Cl)cc1OC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid?
The InChIKey is RVURDDFVZVPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO5/c1-5-6(4-13)2-7(12)3-8(5)18-9(10(14)15)11(16)17/h2-3,9H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid?
2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid has a molecular weight of 269.64 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-cyano-2-methylphenoxy)propanedioic acid is sourced from PubChem (CID 154942120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).