(E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile

C16H21N3 — CID 129182277

IUPAC(E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile
SMILESCC1=C(/C=C(\C)C#N)C2(C)CC2(C)C2N(C)C=CN12
InChIInChI=1S/C16H21N3/c1-11(9-17)8-13-12(2)19-7-6-18(5)14(19)16(4)10-15(13,16)3/h6-8,14H,10H2,1-5H3/b11-8+
InChIKeyIHVKAUYNGPBUFF-DHZHZOJOSA-N
MW255.36 g/mol
LogP3.20
Rot. Bonds1

About (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile

(E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile (PubChem CID 129182277) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile
PubChem CID129182277
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name(E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile
SMILESCC1=C(/C=C(\C)C#N)C2(C)CC2(C)C2N(C)C=CN12
InChIInChI=1S/C16H21N3/c1-11(9-17)8-13-12(2)19-7-6-18(5)14(19)16(4)10-15(13,16)3/h6-8,14H,10H2,1-5H3/b11-8+
InChIKeyIHVKAUYNGPBUFF-DHZHZOJOSA-N
XLogP3.20
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile (CID 129182277) is (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile is CC1=C(/C=C(\C)C#N)C2(C)CC2(C)C2N(C)C=CN12.
What is the InChIKey of (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile?
The InChIKey is IHVKAUYNGPBUFF-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H21N3/c1-11(9-17)8-13-12(2)19-7-6-18(5)14(19)16(4)10-15(13,16)3/h6-8,14H,10H2,1-5H3/b11-8+.
What are the key properties of (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile?
(E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile has a molecular weight of 255.36 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile is sourced from PubChem (CID 129182277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).