2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde

C16H16NO4P — CID 163491986

IUPAC2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde
SMILESO=CCN(CCO)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H16NO4P/c18-11-9-17(10-12-19)22(20)16-8-4-2-6-14(16)13-5-1-3-7-15(13)21-22/h1-8,11,19H,9-10,12H2
InChIKeyCNKWGHXSMBXJHD-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.06
Rot. Bonds5

About 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde

2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde (PubChem CID 163491986) has the molecular formula C16H16NO4P and a molecular weight of 317.28 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde.

Molecular Properties

Compound Name2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde
PubChem CID163491986
Molecular FormulaC16H16NO4P
Molecular Weight317.28 g/mol
Exact Mass317.08
IUPAC Name2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde
SMILESO=CCN(CCO)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H16NO4P/c18-11-9-17(10-12-19)22(20)16-8-4-2-6-14(16)13-5-1-3-7-15(13)21-22/h1-8,11,19H,9-10,12H2
InChIKeyCNKWGHXSMBXJHD-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde?
The IUPAC name of 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde (CID 163491986) is 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde.
What is the SMILES notation for 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde?
The canonical SMILES for 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde is O=CCN(CCO)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde?
The InChIKey is CNKWGHXSMBXJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO4P/c18-11-9-17(10-12-19)22(20)16-8-4-2-6-14(16)13-5-1-3-7-15(13)21-22/h1-8,11,19H,9-10,12H2.
What are the key properties of 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde?
2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde has a molecular weight of 317.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)amino]acetaldehyde is sourced from PubChem (CID 163491986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).