5,6-dibutoxy-1-methyl-3-methylideneisoindole

C18H25NO2 — CID 101442817

IUPAC5,6-dibutoxy-1-methyl-3-methylideneisoindole
SMILESC=C1N=C(C)c2cc(OCCCC)c(OCCCC)cc21
InChIInChI=1S/C18H25NO2/c1-5-7-9-20-17-11-15-13(3)19-14(4)16(15)12-18(17)21-10-8-6-2/h11-12H,3,5-10H2,1-2,4H3
InChIKeyALDSECUSJCZRPP-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.84
Rot. Bonds8

About 5,6-dibutoxy-1-methyl-3-methylideneisoindole

5,6-dibutoxy-1-methyl-3-methylideneisoindole (PubChem CID 101442817) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 5,6-dibutoxy-1-methyl-3-methylideneisoindole.

Molecular Properties

Compound Name5,6-dibutoxy-1-methyl-3-methylideneisoindole
PubChem CID101442817
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name5,6-dibutoxy-1-methyl-3-methylideneisoindole
SMILESC=C1N=C(C)c2cc(OCCCC)c(OCCCC)cc21
InChIInChI=1S/C18H25NO2/c1-5-7-9-20-17-11-15-13(3)19-14(4)16(15)12-18(17)21-10-8-6-2/h11-12H,3,5-10H2,1-2,4H3
InChIKeyALDSECUSJCZRPP-UHFFFAOYSA-N
XLogP4.84
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 86222385
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,3-dibutoxy-2-methylbenzene
CID 14475066
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
6-butoxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline;hydrochloride
CID 54604976
2,5-dibutoxy-3,6-dimethylphenol
CID 90435242
CID 22835007
CID 22835007
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967

Frequently Asked Questions

What is the IUPAC name of 5,6-dibutoxy-1-methyl-3-methylideneisoindole?
The IUPAC name of 5,6-dibutoxy-1-methyl-3-methylideneisoindole (CID 101442817) is 5,6-dibutoxy-1-methyl-3-methylideneisoindole.
What is the SMILES notation for 5,6-dibutoxy-1-methyl-3-methylideneisoindole?
The canonical SMILES for 5,6-dibutoxy-1-methyl-3-methylideneisoindole is C=C1N=C(C)c2cc(OCCCC)c(OCCCC)cc21.
What is the InChIKey of 5,6-dibutoxy-1-methyl-3-methylideneisoindole?
The InChIKey is ALDSECUSJCZRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-7-9-20-17-11-15-13(3)19-14(4)16(15)12-18(17)21-10-8-6-2/h11-12H,3,5-10H2,1-2,4H3.
What are the key properties of 5,6-dibutoxy-1-methyl-3-methylideneisoindole?
5,6-dibutoxy-1-methyl-3-methylideneisoindole has a molecular weight of 287.40 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutoxy-1-methyl-3-methylideneisoindole is sourced from PubChem (CID 101442817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).