tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate

C16H15NO4 — CID 155208116

IUPACtert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2cccc3c(O)ccc1c23
InChIInChI=1S/C16H15NO4/c1-16(2,3)21-15(20)17-11-7-8-12(18)9-5-4-6-10(13(9)11)14(17)19/h4-8,18H,1-3H3
InChIKeyVNJHUCXCMJXYRN-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.44
Rot. Bonds

About tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate

tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate (PubChem CID 155208116) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate
PubChem CID155208116
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2cccc3c(O)ccc1c23
InChIInChI=1S/C16H15NO4/c1-16(2,3)21-15(20)17-11-7-8-12(18)9-5-4-6-10(13(9)11)14(17)19/h4-8,18H,1-3H3
InChIKeyVNJHUCXCMJXYRN-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate
CID 132917512
tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
CID 58320787
tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate
CID 163259609
tert-butyl (1E)-1-(2-methoxy-2-oxoethylidene)-3-oxoisoindole-2-carboxylate
CID 58777962
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate
CID 174971349
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
CID 167471119
tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
CID 58690520
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
CID 11779075
1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid
CID 6913862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate (CID 155208116) is tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2cccc3c(O)ccc1c23.
What is the InChIKey of tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate?
The InChIKey is VNJHUCXCMJXYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-16(2,3)21-15(20)17-11-7-8-12(18)9-5-4-6-10(13(9)11)14(17)19/h4-8,18H,1-3H3.
What are the key properties of tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate?
tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate is sourced from PubChem (CID 155208116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).