(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile

C20H20N2O2 — CID 134375586

IUPAC(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(=O)c1c([nH]c(/C=C(\C)C#N)c1C)C2(C)C
InChIInChI=1S/C20H20N2O2/c1-11(10-21)8-16-12(2)17-18(23)14-9-13(24-5)6-7-15(14)20(3,4)19(17)22-16/h6-9,22H,1-5H3/b11-8+
InChIKeyBBWNFCJULIIUAE-DHZHZOJOSA-N
MW320.39 g/mol
LogP4.13
Rot. Bonds2

About (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile

(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile (PubChem CID 134375586) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile
PubChem CID134375586
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(=O)c1c([nH]c(/C=C(\C)C#N)c1C)C2(C)C
InChIInChI=1S/C20H20N2O2/c1-11(10-21)8-16-12(2)17-18(23)14-9-13(24-5)6-7-15(14)20(3,4)19(17)22-16/h6-9,22H,1-5H3/b11-8+
InChIKeyBBWNFCJULIIUAE-DHZHZOJOSA-N
XLogP4.13
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
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)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile (CID 134375586) is (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile is COc1ccc2c(c1)C(=O)c1c([nH]c(/C=C(\C)C#N)c1C)C2(C)C.
What is the InChIKey of (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
The InChIKey is BBWNFCJULIIUAE-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-11(10-21)8-16-12(2)17-18(23)14-9-13(24-5)6-7-15(14)20(3,4)19(17)22-16/h6-9,22H,1-5H3/b11-8+.
What are the key properties of (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile?
(E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile has a molecular weight of 320.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxy-3,9,9-trimethyl-4-oxo-1H-benzo[f]indol-2-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 134375586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).