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

C14H15N5O2 — CID 54421136

IUPAC1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILES[H]/N=C(\N)N(C#N)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C14H15N5O2/c1-14(2)12(20)11(19(7-16)13(17)18)9-5-8(6-15)3-4-10(9)21-14/h3-5,11-12,20H,1-2H3,(H3,17,18)/t11-,12+/m0/s1
InChIKeyWAWMUOBYCFSRRQ-NWDGAFQWSA-N
MW285.31 g/mol
LogP0.81
Rot. Bonds1

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

1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (PubChem CID 54421136) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.

Molecular Properties

Compound Name1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
PubChem CID54421136
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
SMILES[H]/N=C(\N)N(C#N)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C14H15N5O2/c1-14(2)12(20)11(19(7-16)13(17)18)9-5-8(6-15)3-4-10(9)21-14/h3-5,11-12,20H,1-2H3,(H3,17,18)/t11-,12+/m0/s1
InChIKeyWAWMUOBYCFSRRQ-NWDGAFQWSA-N
XLogP0.81
TPSA130.15 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 ≤ 50.81
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'}

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

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Related Compounds

1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)guanidine
CID 19882404
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
CID 150046046
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-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
CID 19882427
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
CID 57291737
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
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'-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
(3R,4S)-3-hydroxy-4-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 73348131

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The IUPAC name of 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine (CID 54421136) is 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine.
What is the SMILES notation for 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The canonical SMILES for 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is [H]/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-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
The InChIKey is WAWMUOBYCFSRRQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-14(2)12(20)11(19(7-16)13(17)18)9-5-8(6-15)3-4-10(9)21-14/h3-5,11-12,20H,1-2H3,(H3,17,18)/t11-,12+/m0/s1.
What are the key properties of 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine?
1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine has a molecular weight of 285.31 g/mol, XLogP of 0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine is sourced from PubChem (CID 54421136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).