2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine

C15H15N5O — CID 88512223

IUPAC2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine
SMILESCN(C1=CC(C)(C)Oc2ccc(C#N)cc21)/C(N)=N/C#N
InChIInChI=1S/C15H15N5O/c1-15(2)7-12(20(3)14(18)19-9-17)11-6-10(8-16)4-5-13(11)21-15/h4-7H,1-3H3,(H2,18,19)
InChIKeyAORFZRKZULIBEV-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.80
Rot. Bonds1

About 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine

2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine (PubChem CID 88512223) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine.

Molecular Properties

Compound Name2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine
PubChem CID88512223
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine
SMILESCN(C1=CC(C)(C)Oc2ccc(C#N)cc21)/C(N)=N/C#N
InChIInChI=1S/C15H15N5O/c1-15(2)7-12(20(3)14(18)19-9-17)11-6-10(8-16)4-5-13(11)21-15/h4-7H,1-3H3,(H2,18,19)
InChIKeyAORFZRKZULIBEV-UHFFFAOYSA-N
XLogP1.80
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-pyridin-4-ylchromene-6-carbonitrile
CID 15681331
6-cyano-N-ethyl-2,2-dimethylchromene-4-carboxamide
CID 19939965
4-(5-hydroxy-2-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 19895642
4-(5-amino-2-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 19895584
N'-cyano-N-(2,2-dimethyl-6-nitrochromen-4-yl)-N-(2-hydroxyethyl)ethanimidamide
CID 15042183
2-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-phenylguanidine
CID 57236283
4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
CID 15748996
2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
CID 54394870
4-(3,5-dichloro-4-oxo-1-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 14511115
4-[4-(4-aminophenyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 67887923
4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile
CID 14511116
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 139649527

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine?
The IUPAC name of 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine (CID 88512223) is 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine.
What is the SMILES notation for 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine?
The canonical SMILES for 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine is CN(C1=CC(C)(C)Oc2ccc(C#N)cc21)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine?
The InChIKey is AORFZRKZULIBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-15(2)7-12(20(3)14(18)19-9-17)11-6-10(8-16)4-5-13(11)21-15/h4-7H,1-3H3,(H2,18,19).
What are the key properties of 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine?
2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine has a molecular weight of 281.32 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-(6-cyano-2,2-dimethylchromen-4-yl)-1-methylguanidine is sourced from PubChem (CID 88512223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).