methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate

C17H19NO4 — CID 59917968

IUPACmethyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate
SMILES[C-]#[N+]/C(C(=O)OC)=C1/CC(C)(C)c2cc(OC)c(OC)cc21
InChIInChI=1S/C17H19NO4/c1-17(2)9-11(15(18-3)16(19)22-6)10-7-13(20-4)14(21-5)8-12(10)17/h7-8H,9H2,1-2,4-6H3/b15-11-
InChIKeyYTVKFYJGPJRMNU-PTNGSMBKSA-N
MW301.34 g/mol
LogP3.19
Rot. Bonds3

About methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate

methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate (PubChem CID 59917968) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate
PubChem CID59917968
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate
SMILES[C-]#[N+]/C(C(=O)OC)=C1/CC(C)(C)c2cc(OC)c(OC)cc21
InChIInChI=1S/C17H19NO4/c1-17(2)9-11(15(18-3)16(19)22-6)10-7-13(20-4)14(21-5)8-12(10)17/h7-8H,9H2,1-2,4-6H3/b15-11-
InChIKeyYTVKFYJGPJRMNU-PTNGSMBKSA-N
XLogP3.19
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid
CID 73413527
(2E)-2-cyano-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-N-prop-2-ynylacetamide
CID 59899639
(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 71213854
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
5,6-dimethoxy-3,3-dimethyl-2-methylideneinden-1-one
CID 129213364
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
methyl 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4,5-dimethoxybenzoate
CID 2809733
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
methyl 1-(5-hydroxy-2-methoxyphenyl)cyclopropane-1-carboxylate
CID 105478906

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate?
The IUPAC name of methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate (CID 59917968) is methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate.
What is the SMILES notation for methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate?
The canonical SMILES for methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate is [C-]#[N+]/C(C(=O)OC)=C1/CC(C)(C)c2cc(OC)c(OC)cc21.
What is the InChIKey of methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate?
The InChIKey is YTVKFYJGPJRMNU-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2)9-11(15(18-3)16(19)22-6)10-7-13(20-4)14(21-5)8-12(10)17/h7-8H,9H2,1-2,4-6H3/b15-11-.
What are the key properties of methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate?
methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate has a molecular weight of 301.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-2-isocyanoacetate is sourced from PubChem (CID 59917968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).