(2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile

C14H15NO3 — CID 125464319

IUPAC(2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile
SMILESCOc1cc2c(c(OC)c1OC)CC/C2=C\C#N
InChIInChI=1S/C14H15NO3/c1-16-12-8-11-9(6-7-15)4-5-10(11)13(17-2)14(12)18-3/h6,8H,4-5H2,1-3H3/b9-6+
InChIKeyWXOUGUGERMKHMJ-RMKNXTFCSA-N
MW245.28 g/mol
LogP2.57
Rot. Bonds3

About (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile

(2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile (PubChem CID 125464319) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile
PubChem CID125464319
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile
SMILESCOc1cc2c(c(OC)c1OC)CC/C2=C\C#N
InChIInChI=1S/C14H15NO3/c1-16-12-8-11-9(6-7-15)4-5-10(11)13(17-2)14(12)18-3/h6,8H,4-5H2,1-3H3/b9-6+
InChIKeyWXOUGUGERMKHMJ-RMKNXTFCSA-N
XLogP2.57
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile
CID 10633518
2-hydroxy-5,6,7-trimethoxy-3,4-dihydronaphthalene-1-carboxylic acid
CID 151109403
5,6,7-trimethoxy-1-methylidene-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 174824167
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
(5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazine
CID 4656753
(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile
CID 155521040
5-(7-hydroxy-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-2-methoxybenzene-1,3-diol
CID 123678061
2-[(dimethylamino)methyl]-5,6,7-trimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 110182452
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
1,2,3,6,7,8-hexamethoxy-9,10-dihydroanthracene
CID 126606780
methyl 2-hydroxy-6,7,8-trimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 89464599
(2E)-2-(5,6,7-trimethoxy-2,3-dihydroinden-1-ylidene)ethanamine
CID 59957008

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile (CID 125464319) is (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile is COc1cc2c(c(OC)c1OC)CC/C2=C\C#N.
What is the InChIKey of (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile?
The InChIKey is WXOUGUGERMKHMJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15NO3/c1-16-12-8-11-9(6-7-15)4-5-10(11)13(17-2)14(12)18-3/h6,8H,4-5H2,1-3H3/b9-6+.
What are the key properties of (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile?
(2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile is sourced from PubChem (CID 125464319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).