4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid

C10H14ClNO3 — CID 114605632

IUPAC4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid
SMILESCCC(COC)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H14ClNO3/c1-3-8(6-15-2)12-5-7(11)4-9(12)10(13)14/h4-5,8H,3,6H2,1-2H3,(H,13,14)
InChIKeyZNZRIBNYIQCVHB-UHFFFAOYSA-N
MW231.68 g/mol
LogP2.44
Rot. Bonds5

About 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid

4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114605632) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114605632
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid
SMILESCCC(COC)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H14ClNO3/c1-3-8(6-15-2)12-5-7(11)4-9(12)10(13)14/h4-5,8H,3,6H2,1-2H3,(H,13,14)
InChIKeyZNZRIBNYIQCVHB-UHFFFAOYSA-N
XLogP2.44
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid (CID 114605632) is 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid is CCC(COC)n1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is ZNZRIBNYIQCVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c1-3-8(6-15-2)12-5-7(11)4-9(12)10(13)14/h4-5,8H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 231.68 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).