ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

C15H21N5O2 — CID 3058733

IUPACethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)N1C2CCC1c1cc(NN=C(C)C)nnc1C2
InChIInChI=1S/C15H21N5O2/c1-4-22-15(21)20-10-5-6-13(20)11-8-14(18-16-9(2)3)19-17-12(11)7-10/h8,10,13H,4-7H2,1-3H3,(H,18,19)
InChIKeyPMRNCKOHGYYFOG-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.50
Rot. Bonds3

About ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate (PubChem CID 3058733) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
PubChem CID3058733
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Nameethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate
SMILESCCOC(=O)N1C2CCC1c1cc(NN=C(C)C)nnc1C2
InChIInChI=1S/C15H21N5O2/c1-4-22-15(21)20-10-5-6-13(20)11-8-14(18-16-9(2)3)19-17-12(11)7-10/h8,10,13H,4-7H2,1-3H3,(H,18,19)
InChIKeyPMRNCKOHGYYFOG-UHFFFAOYSA-N
XLogP2.50
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The IUPAC name of ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate (CID 3058733) is ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate is CCOC(=O)N1C2CCC1c1cc(NN=C(C)C)nnc1C2.
What is the InChIKey of ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
The InChIKey is PMRNCKOHGYYFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-4-22-15(21)20-10-5-6-13(20)11-8-14(18-16-9(2)3)19-17-12(11)7-10/h8,10,13H,4-7H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate?
ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-propan-2-ylidenehydrazinyl)-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 3058733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).