(2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile

C10H10N2O2 — CID 90662612

IUPAC(2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile
SMILESN#C[C@@H]1Nc2ccccc2[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H10N2O2/c11-5-8-10(14)9(13)6-3-1-2-4-7(6)12-8/h1-4,8-10,12-14H/t8-,9+,10+/m0/s1
InChIKeyOBJPMGDLUHXDBS-IVZWLZJFSA-N
MW190.20 g/mol
LogP0.40
Rot. Bonds

About (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile

(2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile (PubChem CID 90662612) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile
PubChem CID90662612
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name(2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile
SMILESN#C[C@@H]1Nc2ccccc2[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H10N2O2/c11-5-8-10(14)9(13)6-3-1-2-4-7(6)12-8/h1-4,8-10,12-14H/t8-,9+,10+/m0/s1
InChIKeyOBJPMGDLUHXDBS-IVZWLZJFSA-N
XLogP0.40
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile?
The IUPAC name of (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile (CID 90662612) is (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile.
What is the SMILES notation for (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile?
The canonical SMILES for (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile is N#C[C@@H]1Nc2ccccc2[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile?
The InChIKey is OBJPMGDLUHXDBS-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H10N2O2/c11-5-8-10(14)9(13)6-3-1-2-4-7(6)12-8/h1-4,8-10,12-14H/t8-,9+,10+/m0/s1.
What are the key properties of (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile?
(2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile has a molecular weight of 190.20 g/mol, XLogP of 0.40, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3,4-dihydroxy-1,2,3,4-tetrahydroquinoline-2-carbonitrile is sourced from PubChem (CID 90662612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).