1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol

C18H17ClN2O3 — CID 91306832

IUPAC1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1C(O)C(Cl)C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C18H17ClN2O3/c19-16(17(24)21-14(22)5-6-15(21)23)18(7-8-18)12-3-4-13-11(10-12)2-1-9-20-13/h1-6,9-10,16-17,22-24H,7-8H2
InChIKeyAWDAWJURYIEFCE-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol

1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol (PubChem CID 91306832) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol
PubChem CID91306832
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1C(O)C(Cl)C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C18H17ClN2O3/c19-16(17(24)21-14(22)5-6-15(21)23)18(7-8-18)12-3-4-13-11(10-12)2-1-9-20-13/h1-6,9-10,16-17,22-24H,7-8H2
InChIKeyAWDAWJURYIEFCE-UHFFFAOYSA-N
XLogP3.28
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol?
The IUPAC name of 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol (CID 91306832) is 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol is Oc1ccc(O)n1C(O)C(Cl)C1(c2ccc3ncccc3c2)CC1.
What is the InChIKey of 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol?
The InChIKey is AWDAWJURYIEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-16(17(24)21-14(22)5-6-15(21)23)18(7-8-18)12-3-4-13-11(10-12)2-1-9-20-13/h1-6,9-10,16-17,22-24H,7-8H2.
What are the key properties of 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol?
1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol has a molecular weight of 344.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-1-hydroxy-2-(1-quinolin-6-ylcyclopropyl)ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 91306832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).