(1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol

C12H14N2O4 — CID 131875042

IUPAC(1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cc2ccccc2nn1
InChIInChI=1S/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-7-3-1-2-4-8(7)13-14-9/h1-5,10-12,15-18H,6H2/t10-,11-,12-/m1/s1
InChIKeyDAPDEXSCJLXSKF-IJLUTSLNSA-N
MW250.25 g/mol
LogP-0.62
Rot. Bonds4

About (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol

(1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol (PubChem CID 131875042) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol
PubChem CID131875042
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cc2ccccc2nn1
InChIInChI=1S/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-7-3-1-2-4-8(7)13-14-9/h1-5,10-12,15-18H,6H2/t10-,11-,12-/m1/s1
InChIKeyDAPDEXSCJLXSKF-IJLUTSLNSA-N
XLogP-0.62
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol (CID 131875042) is (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)c1cc2ccccc2nn1.
What is the InChIKey of (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol?
The InChIKey is DAPDEXSCJLXSKF-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-7-3-1-2-4-8(7)13-14-9/h1-5,10-12,15-18H,6H2/t10-,11-,12-/m1/s1.
What are the key properties of (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol?
(1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol has a molecular weight of 250.25 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-cinnolin-3-ylbutane-1,2,3,4-tetrol is sourced from PubChem (CID 131875042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).