3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid

C11H10ClNO2 — CID 64683147

IUPAC3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h1-4,7H,5-6H2,(H,14,15)
InChIKeyDRHDFHDOCOCBMT-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.41
Rot. Bonds2

About 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid

3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid (PubChem CID 64683147) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
PubChem CID64683147
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h1-4,7H,5-6H2,(H,14,15)
InChIKeyDRHDFHDOCOCBMT-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
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tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
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3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
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4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one
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3-chloro-4-iodobenzoic acid
CID 18953341
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid?
The IUPAC name of 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid (CID 64683147) is 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid is O=C(O)c1ccc(N2CC=CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid?
The InChIKey is DRHDFHDOCOCBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h1-4,7H,5-6H2,(H,14,15).
What are the key properties of 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid?
3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid has a molecular weight of 223.66 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid is sourced from PubChem (CID 64683147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).