(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C12H14N2O2 — CID 54556142

IUPAC(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1N
InChIInChI=1S/C12H14N2O2/c1-12(2)11(14)10(15)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,15H,14H2,1-2H3/t10-,11+/m0/s1
InChIKeyZNHHSBKGWNHWST-WDEREUQCSA-N
MW218.26 g/mol
LogP1.09
Rot. Bonds

About (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 54556142) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID54556142
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1N
InChIInChI=1S/C12H14N2O2/c1-12(2)11(14)10(15)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,15H,14H2,1-2H3/t10-,11+/m0/s1
InChIKeyZNHHSBKGWNHWST-WDEREUQCSA-N
XLogP1.09
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 54556142) is (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](O)[C@H]1N.
What is the InChIKey of (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is ZNHHSBKGWNHWST-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2)11(14)10(15)8-5-7(6-13)3-4-9(8)16-12/h3-5,10-11,15H,14H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 54556142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).