methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate

C15H24ClNO4 — CID 172851320

IUPACmethyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccn1OCCCCCCCCCO
InChIInChI=1S/C15H24ClNO4/c1-20-15(19)14-13(16)9-10-17(14)21-12-8-6-4-2-3-5-7-11-18/h9-10,18H,2-8,11-12H2,1H3
InChIKeyYCKDCFQJAIRCEC-UHFFFAOYSA-N
MW317.81 g/mol
LogP3.08
Rot. Bonds11

About methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate

methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate (PubChem CID 172851320) has the molecular formula C15H24ClNO4 and a molecular weight of 317.81 g/mol. Its IUPAC name is methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate
PubChem CID172851320
Molecular FormulaC15H24ClNO4
Molecular Weight317.81 g/mol
Exact Mass317.14
IUPAC Namemethyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccn1OCCCCCCCCCO
InChIInChI=1S/C15H24ClNO4/c1-20-15(19)14-13(16)9-10-17(14)21-12-8-6-4-2-3-5-7-11-18/h9-10,18H,2-8,11-12H2,1H3
InChIKeyYCKDCFQJAIRCEC-UHFFFAOYSA-N
XLogP3.08
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-1-(3,3-difluorododecyl)pyrrole-2-carboxylic acid
CID 172679429
2-(2-Ethoxyethoxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
CID 172691157
2,2,2-Trifluoroethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
CID 172699013
Methyl 3-chloro-1-(2-fluorotetradecoxy)pyrrole-2-carboxylate
CID 172701084
Ethyl 1-(3-fluorotridecoxy)pyrrole-2-carboxylate
CID 172712998
8-Hydroxyoctyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
CID 172725002
Ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
CID 172729113
Ethyl 3-fluoro-1-tridecoxypyrrole-2-carboxylate
CID 172732953
1-(2-Methoxyethoxycarbonyloxy)ethyl 3-fluoro-1-undecoxypyrrole-2-carboxylate
CID 172758166
2,2,2-Trifluoroethyl 3-chloro-1-dodecoxypyrrole-2-carboxylate
CID 172765425
9-Hydroxynonyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
CID 172771854
Ethyl 3-fluoro-1-tetradecoxypyrrole-2-carboxylate
CID 172784357

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate (CID 172851320) is methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate is COC(=O)c1c(Cl)ccn1OCCCCCCCCCO.
What is the InChIKey of methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate?
The InChIKey is YCKDCFQJAIRCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO4/c1-20-15(19)14-13(16)9-10-17(14)21-12-8-6-4-2-3-5-7-11-18/h9-10,18H,2-8,11-12H2,1H3.
What are the key properties of methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate?
methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate has a molecular weight of 317.81 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate is sourced from PubChem (CID 172851320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).