[2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate

C16H19N3O4 — CID 118275202

IUPAC[2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate
SMILESCCCCCCNc1c(C#N)cc(OC)c(OC(=O)O)c1C#N
InChIInChI=1S/C16H19N3O4/c1-3-4-5-6-7-19-14-11(9-17)8-13(22-2)15(12(14)10-18)23-16(20)21/h8,19H,3-7H2,1-2H3,(H,20,21)
InChIKeyPSKFMPGCCCGQCL-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.49
Rot. Bonds8

About [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate

[2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate (PubChem CID 118275202) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate
PubChem CID118275202
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate
SMILESCCCCCCNc1c(C#N)cc(OC)c(OC(=O)O)c1C#N
InChIInChI=1S/C16H19N3O4/c1-3-4-5-6-7-19-14-11(9-17)8-13(22-2)15(12(14)10-18)23-16(20)21/h8,19H,3-7H2,1-2H3,(H,20,21)
InChIKeyPSKFMPGCCCGQCL-UHFFFAOYSA-N
XLogP3.49
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate?
The IUPAC name of [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate (CID 118275202) is [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate.
What is the SMILES notation for [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate?
The canonical SMILES for [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate is CCCCCCNc1c(C#N)cc(OC)c(OC(=O)O)c1C#N.
What is the InChIKey of [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate?
The InChIKey is PSKFMPGCCCGQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-4-5-6-7-19-14-11(9-17)8-13(22-2)15(12(14)10-18)23-16(20)21/h8,19H,3-7H2,1-2H3,(H,20,21).
What are the key properties of [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate?
[2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate has a molecular weight of 317.35 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dicyano-3-(hexylamino)-6-methoxyphenyl] hydrogen carbonate is sourced from PubChem (CID 118275202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).