2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate

C68H46N6O12 — CID 159248506

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1ccccc1-2.[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCCOC(=O)C(=C)C)cccc21.[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCCOC(=O)C=C)cccc21
InChIInChI=1S/2C23H16N2O4.C22H14N2O4/c1-14(2)22(26)28-11-12-29-23(27)18-10-6-9-17-20(18)15-7-4-5-8-16(15)21(17)19(13-24)25-3;1-14(2)22(26)28-9-10-29-23(27)15-7-8-18-17-5-3-4-6-19(17)21(20(18)11-15)16(12-24)13-25;1-3-19(25)27-11-12-28-22(26)17-10-6-9-16-20(17)14-7-4-5-8-15(14)21(16)18(13-23)24-2/h4-10H,1,11-12H2,2H3;3-8,11H,1,9-10H2,2H3;3-10H,1,11-12H2/b21-19-;;21-18-
InChIKeyKUZFNHFJLDSPPM-AXDYLYPNSA-N
MW1139.15 g/mol
LogP11.69
Rot. Bonds15

About 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate

2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate (PubChem CID 159248506) has the molecular formula C68H46N6O12 and a molecular weight of 1139.15 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
PubChem CID159248506
Molecular FormulaC68H46N6O12
Molecular Weight1139.15 g/mol
Exact Mass1138.32
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1ccccc1-2.[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCCOC(=O)C(=C)C)cccc21.[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCCOC(=O)C=C)cccc21
InChIInChI=1S/2C23H16N2O4.C22H14N2O4/c1-14(2)22(26)28-11-12-29-23(27)18-10-6-9-17-20(18)15-7-4-5-8-16(15)21(17)19(13-24)25-3;1-14(2)22(26)28-9-10-29-23(27)15-7-8-18-17-5-3-4-6-19(17)21(20(18)11-15)16(12-24)13-25;1-3-19(25)27-11-12-28-22(26)17-10-6-9-16-20(17)14-7-4-5-8-15(14)21(16)18(13-23)24-2/h4-10H,1,11-12H2,2H3;3-8,11H,1,9-10H2,2H3;3-10H,1,11-12H2/b21-19-;;21-18-
InChIKeyKUZFNHFJLDSPPM-AXDYLYPNSA-N
XLogP11.69
TPSA261.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.15
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate (CID 159248506) is 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate is C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1ccccc1-2.[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCCOC(=O)C(=C)C)cccc21.[C-]#[N+]/C(C#N)=C1/c2ccccc2-c2c(C(=O)OCCOC(=O)C=C)cccc21.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
The InChIKey is KUZFNHFJLDSPPM-AXDYLYPNSA-N. The full InChI is InChI=1S/2C23H16N2O4.C22H14N2O4/c1-14(2)22(26)28-11-12-29-23(27)18-10-6-9-17-20(18)15-7-4-5-8-16(15)21(17)19(13-24)25-3;1-14(2)22(26)28-9-10-29-23(27)15-7-8-18-17-5-3-4-6-19(17)21(20(18)11-15)16(12-24)13-25;1-3-19(25)27-11-12-28-22(26)17-10-6-9-16-20(17)14-7-4-5-8-15(14)21(16)18(13-23)24-2/h4-10H,1,11-12H2,2H3;3-8,11H,1,9-10H2,2H3;3-10H,1,11-12H2/b21-19-;;21-18-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate?
2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate has a molecular weight of 1139.15 g/mol, XLogP of 11.69, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 9-(dicyanomethylidene)fluorene-2-carboxylate;2-prop-2-enoyloxyethyl (9Z)-9-[cyano(isocyano)methylidene]fluorene-4-carboxylate is sourced from PubChem (CID 159248506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).