(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate

C12H12NO5P — CID 167094714

IUPAC(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)Cc1cnc2ccccc2c1
InChIInChI=1S/C12H12NO5P/c14-11(8-18-19(15,16)17)6-9-5-10-3-1-2-4-12(10)13-7-9/h1-5,7H,6,8H2,(H2,15,16,17)
InChIKeyCNAYPJKELUPDMQ-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.46
Rot. Bonds5

About (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate

(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate (PubChem CID 167094714) has the molecular formula C12H12NO5P and a molecular weight of 281.20 g/mol. Its IUPAC name is (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate
PubChem CID167094714
Molecular FormulaC12H12NO5P
Molecular Weight281.20 g/mol
Exact Mass281.05
IUPAC Name(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate
SMILESO=C(COP(=O)(O)O)Cc1cnc2ccccc2c1
InChIInChI=1S/C12H12NO5P/c14-11(8-18-19(15,16)17)6-9-5-10-3-1-2-4-12(10)13-7-9/h1-5,7H,6,8H2,(H2,15,16,17)
InChIKeyCNAYPJKELUPDMQ-UHFFFAOYSA-N
XLogP1.46
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate
CID 134463947
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
3-(diethoxyphosphorylmethyl)quinoline
CID 87383457
quinolin-3-ylmethyl acetate
CID 101032812
2-(3-methylphenyl)-N-(quinolin-3-ylmethyl)acetamide
CID 110733803
N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide
CID 99629161
2-quinolin-3-ylethanol
CID 53403774
2-(2-fluorophenyl)-N-(quinolin-3-ylmethyl)acetamide
CID 110733805
2-methyl-N-(quinolin-3-ylmethyl)propanamide
CID 110733747
2-(2-methylphenoxy)-N-(quinolin-3-ylmethyl)acetamide
CID 110733809
2-ethyl-N-(quinolin-3-ylmethyl)butanamide
CID 110733756
2-(4-methoxyphenyl)-N-methyl-N-(quinolin-3-ylmethyl)acetamide
CID 110733880

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate?
The IUPAC name of (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate (CID 167094714) is (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate.
What is the SMILES notation for (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate?
The canonical SMILES for (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate is O=C(COP(=O)(O)O)Cc1cnc2ccccc2c1.
What is the InChIKey of (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate?
The InChIKey is CNAYPJKELUPDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO5P/c14-11(8-18-19(15,16)17)6-9-5-10-3-1-2-4-12(10)13-7-9/h1-5,7H,6,8H2,(H2,15,16,17).
What are the key properties of (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate?
(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate has a molecular weight of 281.20 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate is sourced from PubChem (CID 167094714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).