(3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione

C16H14N2O6 — CID 5359161

IUPAC(3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2ccc(CO)o2)c(=O)[nH]c1=Cc1ccc(CO)o1
InChIInChI=1S/C16H14N2O6/c19-7-11-3-1-9(23-11)5-13-15(21)18-14(16(22)17-13)6-10-2-4-12(8-20)24-10/h1-6,19-20H,7-8H2,(H,17,22)(H,18,21)/b13-5-,14-6?
InChIKeyPSPGKXHLAKLQHC-TUGQHZFXSA-N
MW330.30 g/mol
LogP-1.11
Rot. Bonds4

About (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione

(3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione (PubChem CID 5359161) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione
PubChem CID5359161
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name(3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2ccc(CO)o2)c(=O)[nH]c1=Cc1ccc(CO)o1
InChIInChI=1S/C16H14N2O6/c19-7-11-3-1-9(23-11)5-13-15(21)18-14(16(22)17-13)6-10-2-4-12(8-20)24-10/h1-6,19-20H,7-8H2,(H,17,22)(H,18,21)/b13-5-,14-6?
InChIKeyPSPGKXHLAKLQHC-TUGQHZFXSA-N
XLogP-1.11
TPSA132.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione (CID 5359161) is (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione is O=c1[nH]/c(=C\c2ccc(CO)o2)c(=O)[nH]c1=Cc1ccc(CO)o1.
What is the InChIKey of (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione?
The InChIKey is PSPGKXHLAKLQHC-TUGQHZFXSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-7-11-3-1-9(23-11)5-13-15(21)18-14(16(22)17-13)6-10-2-4-12(8-20)24-10/h1-6,19-20H,7-8H2,(H,17,22)(H,18,21)/b13-5-,14-6?.
What are the key properties of (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione?
(3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione has a molecular weight of 330.30 g/mol, XLogP of -1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 5359161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).