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

C20H18N6O4 — CID 57291737

IUPAC1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N(C#N)/C(N)=N/c2cccc([N+](=O)[O-])c2)[C@@H]1O
InChIInChI=1S/C20H18N6O4/c1-20(2)18(27)17(15-8-12(10-21)6-7-16(15)30-20)25(11-22)19(23)24-13-4-3-5-14(9-13)26(28)29/h3-9,17-18,27H,1-2H3,(H2,23,24)/t17-,18+/m1/s1
InChIKeyNVRXZTIQCOQVKL-MSOLQXFVSA-N
MW406.40 g/mol
LogP2.47
Rot. Bonds3

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

1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine (PubChem CID 57291737) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine.

Molecular Properties

Compound Name1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
PubChem CID57291737
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](N(C#N)/C(N)=N/c2cccc([N+](=O)[O-])c2)[C@@H]1O
InChIInChI=1S/C20H18N6O4/c1-20(2)18(27)17(15-8-12(10-21)6-7-16(15)30-20)25(11-22)19(23)24-13-4-3-5-14(9-13)26(28)29/h3-9,17-18,27H,1-2H3,(H2,23,24)/t17-,18+/m1/s1
InChIKeyNVRXZTIQCOQVKL-MSOLQXFVSA-N
XLogP2.47
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
CID 19882427
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-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
CID 150046046
1-cyano-1-(6-ethynyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylguanidine
CID 19882430
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
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
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
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-(3-methylphenyl)guanidine
CID 23184315

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-(3-nitrophenyl)guanidine?
The IUPAC name of 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine (CID 57291737) is 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine.
What is the SMILES notation for 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine?
The canonical SMILES for 1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine is CC1(C)Oc2ccc(C#N)cc2[C@@H](N(C#N)/C(N)=N/c2cccc([N+](=O)[O-])c2)[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-(3-nitrophenyl)guanidine?
The InChIKey is NVRXZTIQCOQVKL-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-20(2)18(27)17(15-8-12(10-21)6-7-16(15)30-20)25(11-22)19(23)24-13-4-3-5-14(9-13)26(28)29/h3-9,17-18,27H,1-2H3,(H2,23,24)/t17-,18+/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-(3-nitrophenyl)guanidine?
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine has a molecular weight of 406.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-nitrophenyl)guanidine is sourced from PubChem (CID 57291737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).