4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid

C9H10ClNO4S — CID 114603950

IUPAC4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10ClNO4S/c10-6-3-8(9(12)13)11(4-6)7-1-2-16(14,15)5-7/h3-4,7H,1-2,5H2,(H,12,13)
InChIKeyKCDCHUXRCAYRCT-UHFFFAOYSA-N
MW263.70 g/mol
LogP1.20
Rot. Bonds2

About 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid

4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid (PubChem CID 114603950) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid
PubChem CID114603950
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10ClNO4S/c10-6-3-8(9(12)13)11(4-6)7-1-2-16(14,15)5-7/h3-4,7H,1-2,5H2,(H,12,13)
InChIKeyKCDCHUXRCAYRCT-UHFFFAOYSA-N
XLogP1.20
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid
CID 114605504
4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid
CID 114604375
6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027
(3-aminoazetidin-1-yl)-(4-chloro-1-cyclopropylpyrrol-2-yl)methanone
CID 65244336
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843829
1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146630
3-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]pyrazine-2-carboxylic acid
CID 63261795
4-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
CID 43640281
1-cyclooctyl-4-iodopyrrole-2-carboxylic acid
CID 114603756
(4-chloro-1-cyclopropylpyrrol-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104974801
(2S,4S)-1-(4-chloro-1-cyclopropylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid (CID 114603950) is 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid?
The InChIKey is KCDCHUXRCAYRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c10-6-3-8(9(12)13)11(4-6)7-1-2-16(14,15)5-7/h3-4,7H,1-2,5H2,(H,12,13).
What are the key properties of 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid has a molecular weight of 263.70 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).