1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine

C14H15N5O2 — CID 15680865

IUPAC1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(/N)NC#N)[C@@H]1O
InChIInChI=1S/C14H15N5O2/c1-14(2)12(20)11(19-13(17)18-7-16)9-5-8(6-15)3-4-10(9)21-14/h3-5,11-12,20H,1-2H3,(H3,17,18,19)/t11-,12+/m1/s1
InChIKeyKTWWUKLYXUDVNA-NEPJUHHUSA-N
MW285.31 g/mol
LogP0.52
Rot. Bonds1

About 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine

1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (PubChem CID 15680865) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
PubChem CID15680865
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(/N)NC#N)[C@@H]1O
InChIInChI=1S/C14H15N5O2/c1-14(2)12(20)11(19-13(17)18-7-16)9-5-8(6-15)3-4-10(9)21-14/h3-5,11-12,20H,1-2H3,(H3,17,18,19)/t11-,12+/m1/s1
InChIKeyKTWWUKLYXUDVNA-NEPJUHHUSA-N
XLogP0.52
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The IUPAC name of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (CID 15680865) is 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.
What is the SMILES notation for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The canonical SMILES for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(/N)NC#N)[C@@H]1O.
What is the InChIKey of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The InChIKey is KTWWUKLYXUDVNA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-14(2)12(20)11(19-13(17)18-7-16)9-5-8(6-15)3-4-10(9)21-14/h3-5,11-12,20H,1-2H3,(H3,17,18,19)/t11-,12+/m1/s1.
What are the key properties of 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine has a molecular weight of 285.31 g/mol, XLogP of 0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is sourced from PubChem (CID 15680865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).