tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate

C19H16N2O4 — CID 52944745

IUPACtert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O
InChIInChI=1S/C19H16N2O4/c1-19(2,3)25-18(24)11-8-10-14(17(23)21-16(10)22)13-9-6-4-5-7-12(9)20-15(11)13/h4-8,20H,1-3H3,(H,21,22,23)
InChIKeyVLDZAEPAPDAACU-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.16
Rot. Bonds1

About tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate

tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate (PubChem CID 52944745) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate
PubChem CID52944745
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Nametert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O
InChIInChI=1S/C19H16N2O4/c1-19(2,3)25-18(24)11-8-10-14(17(23)21-16(10)22)13-9-6-4-5-7-12(9)20-15(11)13/h4-8,20H,1-3H3,(H,21,22,23)
InChIKeyVLDZAEPAPDAACU-UHFFFAOYSA-N
XLogP3.16
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The IUPAC name of tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate (CID 52944745) is tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The canonical SMILES for tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate is CC(C)(C)OC(=O)c1cc2c(c3c1[nH]c1ccccc13)C(=O)NC2=O.
What is the InChIKey of tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The InChIKey is VLDZAEPAPDAACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-19(2,3)25-18(24)11-8-10-14(17(23)21-16(10)22)13-9-6-4-5-7-12(9)20-15(11)13/h4-8,20H,1-3H3,(H,21,22,23).
What are the key properties of tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate?
tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-dioxo-6H-pyrrolo[3,4-c]carbazole-5-carboxylate is sourced from PubChem (CID 52944745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).