(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate

C13H14NO8P — CID 139325470

IUPAC(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate
SMILESO=C(NCCOP(=O)(O)O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C13H14NO8P/c15-12-10(7-9-3-1-2-4-11(9)22-12)8-20-13(16)14-5-6-21-23(17,18)19/h1-4,7H,5-6,8H2,(H,14,16)(H2,17,18,19)
InChIKeySLPYFIGKKJJEIO-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.13
Rot. Bonds6

About (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate

(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate (PubChem CID 139325470) has the molecular formula C13H14NO8P and a molecular weight of 343.23 g/mol. Its IUPAC name is (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate.

Molecular Properties

Compound Name(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate
PubChem CID139325470
Molecular FormulaC13H14NO8P
Molecular Weight343.23 g/mol
Exact Mass343.05
IUPAC Name(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate
SMILESO=C(NCCOP(=O)(O)O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C13H14NO8P/c15-12-10(7-9-3-1-2-4-11(9)22-12)8-20-13(16)14-5-6-21-23(17,18)19/h1-4,7H,5-6,8H2,(H,14,16)(H2,17,18,19)
InChIKeySLPYFIGKKJJEIO-UHFFFAOYSA-N
XLogP1.13
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.13
H-Bond Donors ≤ 53
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

O-[(2-oxochromen-3-yl)methyl] N-(phosphonooxymethyl)carbamothioate
CID 167094653
(2,5-dioxopyrrolidin-1-yl) N-[[2-oxo-3-(2-phosphonooxyethylcarbamothioyloxymethyl)chromen-6-yl]methyl]carbamate
CID 167094555
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
O-[(2-oxochromen-3-yl)methyl] N-[2-(diaminomethylideneamino)ethyl]carbamothioate
CID 139325148
3-(hydroxymethyl)chromen-2-one
CID 22921481
(7-amino-2-oxochromen-3-yl)methyl acetate
CID 167106111
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
2-[[methyl-(2-oxochromen-4-yl)carbamoyl]amino]ethyl dihydrogen phosphate
CID 146227955
N-[2-(2-fluorophenoxy)ethyl]-2-oxochromene-3-carboxamide
CID 18113602
N-(2-naphthalen-1-yloxyethyl)-2-oxochromene-3-carboxamide
CID 19174708
benzyl N-[(3S)-4-amino-3-(1-benzofuran-2-carbonylamino)-4-oxobutyl]carbamate
CID 141117117
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate?
The IUPAC name of (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate (CID 139325470) is (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate.
What is the SMILES notation for (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate?
The canonical SMILES for (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate is O=C(NCCOP(=O)(O)O)OCc1cc2ccccc2oc1=O.
What is the InChIKey of (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate?
The InChIKey is SLPYFIGKKJJEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO8P/c15-12-10(7-9-3-1-2-4-11(9)22-12)8-20-13(16)14-5-6-21-23(17,18)19/h1-4,7H,5-6,8H2,(H,14,16)(H2,17,18,19).
What are the key properties of (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate?
(2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate has a molecular weight of 343.23 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-3-yl)methyl N-(2-phosphonooxyethyl)carbamate is sourced from PubChem (CID 139325470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).