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

C15H17N5O2 — CID 150046046

IUPAC1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
SMILESC/N=C(\N)N(C#N)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H17N5O2/c1-15(2)13(21)12(20(8-17)14(18)19-3)10-6-9(7-16)4-5-11(10)22-15/h4-6,12-13,21H,1-3H3,(H2,18,19)/t12-,13+/m1/s1
InChIKeyDKHIXYCYXHYFTD-OLZOCXBDSA-N
MW299.33 g/mol
LogP0.86
Rot. Bonds1

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

1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine (PubChem CID 150046046) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
PubChem CID150046046
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
SMILESC/N=C(\N)N(C#N)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H17N5O2/c1-15(2)13(21)12(20(8-17)14(18)19-3)10-6-9(7-16)4-5-11(10)22-15/h4-6,12-13,21H,1-3H3,(H2,18,19)/t12-,13+/m1/s1
InChIKeyDKHIXYCYXHYFTD-OLZOCXBDSA-N
XLogP0.86
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
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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Related Compounds

1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-fluorophenyl)guanidine
CID 22845493
1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 54421136
1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)guanidine
CID 19882404
1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
CID 19882427
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
CID 57291737
1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine
CID 19882430
2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine
CID 57236283
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 15680865
N'-cyano-N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-propylethanimidamide
CID 23169195
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine?
The IUPAC name of 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine (CID 150046046) is 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine?
The canonical SMILES for 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine is C/N=C(\N)N(C#N)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine?
The InChIKey is DKHIXYCYXHYFTD-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-15(2)13(21)12(20(8-17)14(18)19-3)10-6-9(7-16)4-5-11(10)22-15/h4-6,12-13,21H,1-3H3,(H2,18,19)/t12-,13+/m1/s1.
What are the key properties of 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine?
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine has a molecular weight of 299.33 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine is sourced from PubChem (CID 150046046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).