3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid

C12H13NO8 — CID 91091411

IUPAC3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid
SMILESC=C(C(=O)O)C(CCC(=O)O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H13NO8/c1-6(11(18)19)7(2-5-10(16)17)12(20)21-13-8(14)3-4-9(13)15/h3-4,7,14-15H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyKKBJLMDJVNQGSO-UHFFFAOYSA-N
MW299.23 g/mol
LogP-0.02
Rot. Bonds7

About 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid

3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid (PubChem CID 91091411) has the molecular formula C12H13NO8 and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid
PubChem CID91091411
Molecular FormulaC12H13NO8
Molecular Weight299.23 g/mol
Exact Mass299.06
IUPAC Name3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid
SMILESC=C(C(=O)O)C(CCC(=O)O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H13NO8/c1-6(11(18)19)7(2-5-10(16)17)12(20)21-13-8(14)3-4-9(13)15/h3-4,7,14-15H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyKKBJLMDJVNQGSO-UHFFFAOYSA-N
XLogP-0.02
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-methoxy-2-methylbutanoate
CID 91162639
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
4-(2,5-dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 57251722
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-(2-methoxyethyl) butanedioate
CID 90907971
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 2-phosphanyloxyacetate
CID 54352633
(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate
CID 91213174
[4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate
CID 90975778
(4R)-4-amino-5,5-difluoropentanoic acid
CID 51901753
11-(1-carboxyethenyl)henicosanedioic acid
CID 19780595
5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid?
The IUPAC name of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid (CID 91091411) is 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid.
What is the SMILES notation for 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid?
The canonical SMILES for 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid is C=C(C(=O)O)C(CCC(=O)O)C(=O)On1c(O)ccc1O.
What is the InChIKey of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid?
The InChIKey is KKBJLMDJVNQGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8/c1-6(11(18)19)7(2-5-10(16)17)12(20)21-13-8(14)3-4-9(13)15/h3-4,7,14-15H,1-2,5H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid?
3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid has a molecular weight of 299.23 g/mol, XLogP of -0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-methylidenehexanedioic acid is sourced from PubChem (CID 91091411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).