[(9-oxophenalen-1-yl)amino]methyl formate

C15H11NO3 — CID 140936624

IUPAC[(9-oxophenalen-1-yl)amino]methyl formate
SMILESO=COCNc1ccc2cccc3c2c1C(=O)C=C3
InChIInChI=1S/C15H11NO3/c17-9-19-8-16-12-6-4-10-2-1-3-11-5-7-13(18)15(12)14(10)11/h1-7,9,16H,8H2
InChIKeyXXBIPOIPWWSTDE-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.59
Rot. Bonds4

About [(9-oxophenalen-1-yl)amino]methyl formate

[(9-oxophenalen-1-yl)amino]methyl formate (PubChem CID 140936624) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is [(9-oxophenalen-1-yl)amino]methyl formate.

Molecular Properties

Compound Name[(9-oxophenalen-1-yl)amino]methyl formate
PubChem CID140936624
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name[(9-oxophenalen-1-yl)amino]methyl formate
SMILESO=COCNc1ccc2cccc3c2c1C(=O)C=C3
InChIInChI=1S/C15H11NO3/c17-9-19-8-16-12-6-4-10-2-1-3-11-5-7-13(18)15(12)14(10)11/h1-7,9,16H,8H2
InChIKeyXXBIPOIPWWSTDE-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9-oxophenalen-1-yl)amino]methyl formate?
The IUPAC name of [(9-oxophenalen-1-yl)amino]methyl formate (CID 140936624) is [(9-oxophenalen-1-yl)amino]methyl formate.
What is the SMILES notation for [(9-oxophenalen-1-yl)amino]methyl formate?
The canonical SMILES for [(9-oxophenalen-1-yl)amino]methyl formate is O=COCNc1ccc2cccc3c2c1C(=O)C=C3.
What is the InChIKey of [(9-oxophenalen-1-yl)amino]methyl formate?
The InChIKey is XXBIPOIPWWSTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c17-9-19-8-16-12-6-4-10-2-1-3-11-5-7-13(18)15(12)14(10)11/h1-7,9,16H,8H2.
What are the key properties of [(9-oxophenalen-1-yl)amino]methyl formate?
[(9-oxophenalen-1-yl)amino]methyl formate has a molecular weight of 253.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9-oxophenalen-1-yl)amino]methyl formate is sourced from PubChem (CID 140936624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).