benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate

C16H14O4P+ — CID 162094709

IUPACbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C12H8O2P.C4H6O2/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-4(5)6-2/h1-8H;3H,1H2,2H3/q+1;
InChIKeyBTONAFCTGNUUDB-UHFFFAOYSA-N
MW301.26 g/mol
LogP4.67
Rot. Bonds1

About benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate

benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate (PubChem CID 162094709) has the molecular formula C16H14O4P+ and a molecular weight of 301.26 g/mol. Its IUPAC name is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate.

Molecular Properties

Compound Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate
PubChem CID162094709
Molecular FormulaC16H14O4P+
Molecular Weight301.26 g/mol
Exact Mass301.06
IUPAC Namebenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate
SMILESC=CC(=O)OC.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C12H8O2P.C4H6O2/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-4(5)6-2/h1-8H;3H,1H2,2H3/q+1;
InChIKeyBTONAFCTGNUUDB-UHFFFAOYSA-N
XLogP4.67
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;formaldehyde;urea
CID 174856455
CID 174936567
CID 174936567
benzene;ethene;methyl prop-2-enoate
CID 174897686
azane;methyl prop-2-enoate;styrene
CID 70448676
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;hydroxy-[2-(2-hydroxyphenyl)phenyl]-oxophosphanium;hydrate
CID 158608663
benzene-1,4-diol;bis(methyl prop-2-enoate)
CID 174482971
benzene-1,4-diol;methyl prop-2-enoate
CID 161143106
methyl prop-2-enoate;prop-1-en-2-ylbenzene
CID 18185793
4-methylidene-3-prop-2-enylidene-2,1-benzoxaphosphinin-1-ium 1-oxide
CID 123980732
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
methyl prop-2-enoate;prop-2-enamide;styrene
CID 160521380
ethenyl benzoate;methyl prop-2-enoate
CID 174376809

Frequently Asked Questions

What is the IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate?
The IUPAC name of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate (CID 162094709) is benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate.
What is the SMILES notation for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate?
The canonical SMILES for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate is C=CC(=O)OC.O=[p+]1oc2ccccc2c2ccccc21.
What is the InChIKey of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate?
The InChIKey is BTONAFCTGNUUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2P.C4H6O2/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-3-4(5)6-2/h1-8H;3H,1H2,2H3/q+1;.
What are the key properties of benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate?
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate has a molecular weight of 301.26 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate is sourced from PubChem (CID 162094709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).