4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one

C16H10FNO6 — CID 8520562

IUPAC4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one
SMILESO=c1cc(COc2cc(F)ccc2[N+](=O)[O-])c2ccc(O)cc2o1
InChIInChI=1S/C16H10FNO6/c17-10-1-4-13(18(21)22)15(6-10)23-8-9-5-16(20)24-14-7-11(19)2-3-12(9)14/h1-7,19H,8H2
InChIKeyPWLLHTGNAHPNDX-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.12
Rot. Bonds4

About 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one

4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one (PubChem CID 8520562) has the molecular formula C16H10FNO6 and a molecular weight of 331.26 g/mol. Its IUPAC name is 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one
PubChem CID8520562
Molecular FormulaC16H10FNO6
Molecular Weight331.26 g/mol
Exact Mass331.05
IUPAC Name4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one
SMILESO=c1cc(COc2cc(F)ccc2[N+](=O)[O-])c2ccc(O)cc2o1
InChIInChI=1S/C16H10FNO6/c17-10-1-4-13(18(21)22)15(6-10)23-8-9-5-16(20)24-14-7-11(19)2-3-12(9)14/h1-7,19H,8H2
InChIKeyPWLLHTGNAHPNDX-UHFFFAOYSA-N
XLogP3.12
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate
CID 7846163
4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
CID 8512465
4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
2-[(5-bromo-2-fluorophenyl)methoxy]-4-fluoro-1-nitrobenzene
CID 52617947
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one (CID 8520562) is 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one is O=c1cc(COc2cc(F)ccc2[N+](=O)[O-])c2ccc(O)cc2o1.
What is the InChIKey of 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one?
The InChIKey is PWLLHTGNAHPNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO6/c17-10-1-4-13(18(21)22)15(6-10)23-8-9-5-16(20)24-14-7-11(19)2-3-12(9)14/h1-7,19H,8H2.
What are the key properties of 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one?
4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one has a molecular weight of 331.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 8520562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).