methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate

C9H12ClNO3 — CID 134285297

IUPACmethyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccn1CCCO
InChIInChI=1S/C9H12ClNO3/c1-14-9(13)8-7(10)3-5-11(8)4-2-6-12/h3,5,12H,2,4,6H2,1H3
InChIKeyIEQNBNQNCJDDKF-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.31
Rot. Bonds4

About methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate

methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate (PubChem CID 134285297) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate
PubChem CID134285297
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Namemethyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)ccn1CCCO
InChIInChI=1S/C9H12ClNO3/c1-14-9(13)8-7(10)3-5-11(8)4-2-6-12/h3,5,12H,2,4,6H2,1H3
InChIKeyIEQNBNQNCJDDKF-UHFFFAOYSA-N
XLogP1.31
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-1-(9-hydroxynonoxy)pyrrole-2-carboxylate
CID 172851320
methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83947544
methyl 3-chloro-1-(trideuteriomethyl)pyrrole-2-carboxylate
CID 164714292
3-(6-chloro-5-methoxyindol-1-yl)propan-1-ol
CID 83944491
1-(5-hydroxypentyl)-3-methylpyrrole-2-carboxylic acid
CID 102604662
methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100
1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one
CID 90064185
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
methyl 5-ethyl-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83947740
methyl 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylate
CID 83947485
methyl 1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 129018248
1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84756015

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate (CID 134285297) is methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate is COC(=O)c1c(Cl)ccn1CCCO.
What is the InChIKey of methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate?
The InChIKey is IEQNBNQNCJDDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-14-9(13)8-7(10)3-5-11(8)4-2-6-12/h3,5,12H,2,4,6H2,1H3.
What are the key properties of methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate?
methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate has a molecular weight of 217.65 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate is sourced from PubChem (CID 134285297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).