tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate

C15H15NO5 — CID 135547746

IUPACtert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C15H15NO5/c1-15(2,3)21-14(19)16-8-10-12(17)9-6-4-5-7-11(9)20-13(10)18/h4-8,17H,1-3H3
InChIKeyMVLUSZNPRFSHMP-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate

tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate (PubChem CID 135547746) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
PubChem CID135547746
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Nametert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=Cc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C15H15NO5/c1-15(2,3)21-14(19)16-8-10-12(17)9-6-4-5-7-11(9)20-13(10)18/h4-8,17H,1-3H3
InChIKeyMVLUSZNPRFSHMP-UHFFFAOYSA-N
XLogP2.85
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate?
The IUPAC name of tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate (CID 135547746) is tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate is CC(C)(C)OC(=O)N=Cc1c(O)c2ccccc2oc1=O.
What is the InChIKey of tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate?
The InChIKey is MVLUSZNPRFSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-15(2,3)21-14(19)16-8-10-12(17)9-6-4-5-7-11(9)20-13(10)18/h4-8,17H,1-3H3.
What are the key properties of tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate?
tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate has a molecular weight of 289.29 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate is sourced from PubChem (CID 135547746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).