1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C14H11ClN2O2 — CID 64920064

IUPAC1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H11ClN2O2/c1-8-5-12(14(18)19)9(2)17(8)13-6-11(15)4-3-10(13)7-16/h3-6H,1-2H3,(H,18,19)
InChIKeyQAOHWSXVDYFZHM-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.32
Rot. Bonds2

About 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 64920064) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID64920064
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H11ClN2O2/c1-8-5-12(14(18)19)9(2)17(8)13-6-11(15)4-3-10(13)7-16/h3-6H,1-2H3,(H,18,19)
InChIKeyQAOHWSXVDYFZHM-UHFFFAOYSA-N
XLogP3.32
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 82702738
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39348499
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 104847958
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682
azane;carbonic acid;4-chloro-2-methylbenzonitrile
CID 175133680
2-cyano-5-methylbenzoic acid
CID 66570727
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
(4-cyanophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175377
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 64920064) is 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is QAOHWSXVDYFZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c1-8-5-12(14(18)19)9(2)17(8)13-6-11(15)4-3-10(13)7-16/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 274.71 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 64920064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).