tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate

C16H17N3O5 — CID 136934852

IUPACtert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate
SMILESCC(C)(C)OC(=O)/N=N/C(=O)c1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C16H17N3O5/c1-16(2,3)24-15(23)18-17-14(22)10-4-6-11(7-5-10)19-12(20)8-9-13(19)21/h4-9,20-21H,1-3H3/b18-17+
InChIKeyUZDCIRCTZDHSSL-ISLYRVAYSA-N
MW331.33 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate

tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate (PubChem CID 136934852) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate
PubChem CID136934852
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Nametert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate
SMILESCC(C)(C)OC(=O)/N=N/C(=O)c1ccc(-n2c(O)ccc2O)cc1
InChIInChI=1S/C16H17N3O5/c1-16(2,3)24-15(23)18-17-14(22)10-4-6-11(7-5-10)19-12(20)8-9-13(19)21/h4-9,20-21H,1-3H3/b18-17+
InChIKeyUZDCIRCTZDHSSL-ISLYRVAYSA-N
XLogP3.42
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate?
The IUPAC name of tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate (CID 136934852) is tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate is CC(C)(C)OC(=O)/N=N/C(=O)c1ccc(-n2c(O)ccc2O)cc1.
What is the InChIKey of tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate?
The InChIKey is UZDCIRCTZDHSSL-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-16(2,3)24-15(23)18-17-14(22)10-4-6-11(7-5-10)19-12(20)8-9-13(19)21/h4-9,20-21H,1-3H3/b18-17+.
What are the key properties of tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate?
tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate has a molecular weight of 331.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-dihydroxypyrrol-1-yl)benzoyl]iminocarbamate is sourced from PubChem (CID 136934852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).