chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate

C15H23N2O7P — CID 160842200

IUPACchromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate
SMILESCN.CNC(=O)CCCOP(=O)(O)O.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C5H12NO5P.CH5N/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6-5(7)3-2-4-11-12(8,9)10;1-2/h1-6H;2-4H2,1H3,(H,6,7)(H2,8,9,10);2H2,1H3
InChIKeySIEFWPDYFLLYAT-UHFFFAOYSA-N
MW374.33 g/mol
LogP0.99
Rot. Bonds5

About chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate

chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate (PubChem CID 160842200) has the molecular formula C15H23N2O7P and a molecular weight of 374.33 g/mol. Its IUPAC name is chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate.

Molecular Properties

Compound Namechromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate
PubChem CID160842200
Molecular FormulaC15H23N2O7P
Molecular Weight374.33 g/mol
Exact Mass374.12
IUPAC Namechromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate
SMILESCN.CNC(=O)CCCOP(=O)(O)O.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C5H12NO5P.CH5N/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6-5(7)3-2-4-11-12(8,9)10;1-2/h1-6H;2-4H2,1H3,(H,6,7)(H2,8,9,10);2H2,1H3
InChIKeySIEFWPDYFLLYAT-UHFFFAOYSA-N
XLogP0.99
TPSA152.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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chromen-2-one;bis(prop-2-enoic acid)
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CID 175559318
(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate
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2-[[methyl-(2-oxochromen-4-yl)carbamoyl]amino]ethyl dihydrogen phosphate
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chromen-2-one;1,4-dioxine
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CID 155018405
CID 155018405
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974

Frequently Asked Questions

What is the IUPAC name of chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate?
The IUPAC name of chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate (CID 160842200) is chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate.
What is the SMILES notation for chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate?
The canonical SMILES for chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate is CN.CNC(=O)CCCOP(=O)(O)O.O=c1ccc2ccccc2o1.
What is the InChIKey of chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate?
The InChIKey is SIEFWPDYFLLYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C5H12NO5P.CH5N/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6-5(7)3-2-4-11-12(8,9)10;1-2/h1-6H;2-4H2,1H3,(H,6,7)(H2,8,9,10);2H2,1H3.
What are the key properties of chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate?
chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate has a molecular weight of 374.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one;methanamine;[4-(methylamino)-4-oxobutyl] dihydrogen phosphate is sourced from PubChem (CID 160842200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).