1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine

C15H19N5O6 — CID 54119090

IUPAC1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine
SMILESCCN(C#N)C(N)=NC1(O)c2cc([N+](=O)[O-])ccc2OC(C)(C)C1(O)O
InChIInChI=1S/C15H19N5O6/c1-4-19(8-16)12(17)18-14(21)10-7-9(20(24)25)5-6-11(10)26-13(2,3)15(14,22)23/h5-7,21-23H,4H2,1-3H3,(H2,17,18)
InChIKeyNMJMBTZXBVKTDT-UHFFFAOYSA-N
MW365.35 g/mol
LogP-0.29
Rot. Bonds3

About 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine

1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine (PubChem CID 54119090) has the molecular formula C15H19N5O6 and a molecular weight of 365.35 g/mol. Its IUPAC name is 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine.

Molecular Properties

Compound Name1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine
PubChem CID54119090
Molecular FormulaC15H19N5O6
Molecular Weight365.35 g/mol
Exact Mass365.13
IUPAC Name1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine
SMILESCCN(C#N)C(N)=NC1(O)c2cc([N+](=O)[O-])ccc2OC(C)(C)C1(O)O
InChIInChI=1S/C15H19N5O6/c1-4-19(8-16)12(17)18-14(21)10-7-9(20(24)25)5-6-11(10)26-13(2,3)15(14,22)23/h5-7,21-23H,4H2,1-3H3,(H2,17,18)
InChIKeyNMJMBTZXBVKTDT-UHFFFAOYSA-N
XLogP-0.29
TPSA178.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]-3-phenylguanidine
CID 44351591
2-benzyl-1-cyano-3-[(2S,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
CID 118718819
2-benzyl-1-cyano-3-[(2R,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
CID 9804043
(3S,4R)-4-(2-iminopyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 14511094
2-benzyl-1-cyano-3-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
CID 71449096
1-cyano-2-[(2R,3S,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-(4-methoxyphenyl)guanidine
CID 71449098
2-benzyl-1-cyano-3-[(2R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
CID 49824247
2-benzyl-1-cyano-3-[(2S,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
CID 9846810
2-benzyl-1-cyano-3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
CID 9868612
1-benzyl-3-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]guanidine
CID 137178687
(3S,4R)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 13222940
1-Cyano-1-[2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 18351902

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine?
The IUPAC name of 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine (CID 54119090) is 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine.
What is the SMILES notation for 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine?
The canonical SMILES for 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine is CCN(C#N)C(N)=NC1(O)c2cc([N+](=O)[O-])ccc2OC(C)(C)C1(O)O.
What is the InChIKey of 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine?
The InChIKey is NMJMBTZXBVKTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O6/c1-4-19(8-16)12(17)18-14(21)10-7-9(20(24)25)5-6-11(10)26-13(2,3)15(14,22)23/h5-7,21-23H,4H2,1-3H3,(H2,17,18).
What are the key properties of 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine?
1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine has a molecular weight of 365.35 g/mol, XLogP of -0.29, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-ethyl-2-(3,3,4-trihydroxy-2,2-dimethyl-6-nitrochromen-4-yl)guanidine is sourced from PubChem (CID 54119090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).