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

C20H18N6O4 — CID 19882427

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

1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine (PubChem CID 19882427) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine.

Molecular Properties

• Compound Name: 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
• PubChem CID: 19882427
• Molecular Formula: C20H18N6O4
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.14
• IUPAC Name: 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
• SMILES: CC1(C)Oc2ccc(C#N)cc2C(N(C#N)/C(N)=N/c2ccc([N+](=O)[O-])cc2)C1O
• InChI: InChI=1S/C20H18N6O4/c1-20(2)18(27)17(15-9-12(10-21)3-8-16(15)30-20)25(11-22)19(23)24-13-4-6-14(7-5-13)26(28)29/h3-9,17-18,27H,1-2H3,(H2,23,24)
• InChIKey: NFLAWHKOBVIKKD-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 161.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine?

The IUPAC name of 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine (CID 19882427) is 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine.

What is the SMILES notation for 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine?

The canonical SMILES for 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine is CC1(C)Oc2ccc(C#N)cc2C(N(C#N)/C(N)=N/c2ccc([N+](=O)[O-])cc2)C1O.

What is the InChIKey of 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine?

The InChIKey is NFLAWHKOBVIKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-20(2)18(27)17(15-9-12(10-21)3-8-16(15)30-20)25(11-22)19(23)24-13-4-6-14(7-5-13)26(28)29/h3-9,17-18,27H,1-2H3,(H2,23,24).

What are the key properties of 1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine?

1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-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-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine is sourced from PubChem (CID 19882427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).