[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid

C17H14BNO8 — CID 143045547

IUPAC[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid
SMILESCC1C(=O)Oc2ccccc2C1OC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14BNO8/c1-9-15(13-4-2-3-5-14(13)26-16(9)20)27-17(21)10-6-11(18(22)23)8-12(7-10)19(24)25/h2-9,15,22-23H,1H3
InChIKeyOQCSTUWVJVGXTQ-UHFFFAOYSA-N
MW371.11 g/mol
LogP0.73
Rot. Bonds4

About [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid

[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid (PubChem CID 143045547) has the molecular formula C17H14BNO8 and a molecular weight of 371.11 g/mol. Its IUPAC name is [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid
PubChem CID143045547
Molecular FormulaC17H14BNO8
Molecular Weight371.11 g/mol
Exact Mass371.08
IUPAC Name[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid
SMILESCC1C(=O)Oc2ccccc2C1OC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14BNO8/c1-9-15(13-4-2-3-5-14(13)26-16(9)20)27-17(21)10-6-11(18(22)23)8-12(7-10)19(24)25/h2-9,15,22-23H,1H3
InChIKeyOQCSTUWVJVGXTQ-UHFFFAOYSA-N
XLogP0.73
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-[(3-borono-5-nitrobenzoyl)oxymethyl]phenyl]methoxycarbonyl]-5-nitrophenyl]boronic acid
CID 3009586
[3-(2-methylphenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088119
[3-(2-chlorophenoxy)carbonyl-5-nitrophenyl]boronic acid
CID 21088117
(3-acetyl-5-nitrophenyl)boronic acid
CID 59641613
[3-[4-(3-borono-5-nitrobenzoyl)oxy-2,3,5,6-tetrachlorophenoxy]carbonyl-5-nitrophenyl]boronic acid
CID 11319638
[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate
CID 139039074
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
[3-nitro-5-(2,4,6-trichlorophenoxy)carbonylphenyl]boronic acid
CID 21088111
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
(3-tert-butyl-5-nitrophenyl)boronic acid
CID 140762267
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one
CID 101158783

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid (CID 143045547) is [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid is CC1C(=O)Oc2ccccc2C1OC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid?
The InChIKey is OQCSTUWVJVGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BNO8/c1-9-15(13-4-2-3-5-14(13)26-16(9)20)27-17(21)10-6-11(18(22)23)8-12(7-10)19(24)25/h2-9,15,22-23H,1H3.
What are the key properties of [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid?
[3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid has a molecular weight of 371.11 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyl-2-oxo-3,4-dihydrochromen-4-yl)oxycarbonyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 143045547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).