3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione

C9H10ClNO6 — CID 46876239

IUPAC3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione
SMILESO=C1C=C(Cl)C(=O)N1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H10ClNO6/c10-3-1-5(13)11(8(3)16)9-7(15)6(14)4(2-12)17-9/h1,4,6-7,9,12,14-15H,2H2/t4-,6-,7-,9?/m1/s1
InChIKeyVBMVZXCACVTJQN-HSRVFOSPSA-N
MW263.63 g/mol
LogP-2.08
Rot. Bonds2

About 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione

3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione (PubChem CID 46876239) has the molecular formula C9H10ClNO6 and a molecular weight of 263.63 g/mol. Its IUPAC name is 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione
PubChem CID46876239
Molecular FormulaC9H10ClNO6
Molecular Weight263.63 g/mol
Exact Mass263.02
IUPAC Name3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione
SMILESO=C1C=C(Cl)C(=O)N1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H10ClNO6/c10-3-1-5(13)11(8(3)16)9-7(15)6(14)4(2-12)17-9/h1,4,6-7,9,12,14-15H,2H2/t4-,6-,7-,9?/m1/s1
InChIKeyVBMVZXCACVTJQN-HSRVFOSPSA-N
XLogP-2.08
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.63
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one
CID 14331213
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 22214815
4-amino-5-chloro-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14308792
1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
CID 118450077
(2R,3R,4S,5R)-2-(4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3012563
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dihydroxy-1,3-diazinane-2,4-dione
CID 89495305
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione
CID 102333379
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione (CID 46876239) is 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione is O=C1C=C(Cl)C(=O)N1C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione?
The InChIKey is VBMVZXCACVTJQN-HSRVFOSPSA-N. The full InChI is InChI=1S/C9H10ClNO6/c10-3-1-5(13)11(8(3)16)9-7(15)6(14)4(2-12)17-9/h1,4,6-7,9,12,14-15H,2H2/t4-,6-,7-,9?/m1/s1.
What are the key properties of 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione?
3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione has a molecular weight of 263.63 g/mol, XLogP of -2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 46876239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).