ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate

C19H25NO2 — CID 160988082

IUPACethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
SMILES[C-]#[N+]C1(CCC=C)CC=CCC2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C19H25NO2/c1-4-6-14-19(20-3)15-10-9-13-18(17(21)22-5-2)12-8-7-11-16(18)19/h4,9-11H,1,5-8,12-15H2,2H3
InChIKeyGOUSPZJKGYVGEU-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.62
Rot. Bonds5

About ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate

ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate (PubChem CID 160988082) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
PubChem CID160988082
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nameethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
SMILES[C-]#[N+]C1(CCC=C)CC=CCC2(C(=O)OCC)CCCC=C12
InChIInChI=1S/C19H25NO2/c1-4-6-14-19(20-3)15-10-9-13-18(17(21)22-5-2)12-8-7-11-16(18)19/h4,9-11H,1,5-8,12-15H2,2H3
InChIKeyGOUSPZJKGYVGEU-UHFFFAOYSA-N
XLogP4.62
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The IUPAC name of ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate (CID 160988082) is ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate.
What is the SMILES notation for ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The canonical SMILES for ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate is [C-]#[N+]C1(CCC=C)CC=CCC2(C(=O)OCC)CCCC=C12.
What is the InChIKey of ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
The InChIKey is GOUSPZJKGYVGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-4-6-14-19(20-3)15-10-9-13-18(17(21)22-5-2)12-8-7-11-16(18)19/h4,9-11H,1,5-8,12-15H2,2H3.
What are the key properties of ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate?
ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-but-3-enyl-9-isocyano-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate is sourced from PubChem (CID 160988082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).