butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate

C21H18N2O2 — CID 72594280

IUPACbutyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate
SMILES[C-]#[N+]C(N=C)=C1c2ccccc2-c2c(C(=O)OCCCC)cccc21
InChIInChI=1S/C21H18N2O2/c1-4-5-13-25-21(24)17-12-8-11-16-18(17)14-9-6-7-10-15(14)19(16)20(22-2)23-3/h6-12H,2,4-5,13H2,1H3
InChIKeyKNEZTXAVSHHVQP-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.96
Rot. Bonds5

About butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate

butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate (PubChem CID 72594280) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate.

Molecular Properties

Compound Namebutyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate
PubChem CID72594280
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Namebutyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate
SMILES[C-]#[N+]C(N=C)=C1c2ccccc2-c2c(C(=O)OCCCC)cccc21
InChIInChI=1S/C21H18N2O2/c1-4-5-13-25-21(24)17-12-8-11-16-18(17)14-9-6-7-10-15(14)19(16)20(22-2)23-3/h6-12H,2,4-5,13H2,1H3
InChIKeyKNEZTXAVSHHVQP-UHFFFAOYSA-N
XLogP4.96
TPSA43.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate?
The IUPAC name of butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate (CID 72594280) is butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate.
What is the SMILES notation for butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate?
The canonical SMILES for butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate is [C-]#[N+]C(N=C)=C1c2ccccc2-c2c(C(=O)OCCCC)cccc21.
What is the InChIKey of butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate?
The InChIKey is KNEZTXAVSHHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-4-5-13-25-21(24)17-12-8-11-16-18(17)14-9-6-7-10-15(14)19(16)20(22-2)23-3/h6-12H,2,4-5,13H2,1H3.
What are the key properties of butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate?
butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-[isocyano-(methylideneamino)methylidene]fluorene-4-carboxylate is sourced from PubChem (CID 72594280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).