(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

C16H12FNO7 — CID 18194104

IUPAC(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12FNO7/c1-22-13-3-2-10(17)4-9(13)7-23-16(19)11-5-14-15(25-8-24-14)6-12(11)18(20)21/h2-6H,7-8H2,1H3
InChIKeyODNNVSSWJNIFDO-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.83
Rot. Bonds5

About (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate

(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18194104) has the molecular formula C16H12FNO7 and a molecular weight of 349.27 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18194104
Molecular FormulaC16H12FNO7
Molecular Weight349.27 g/mol
Exact Mass349.06
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12FNO7/c1-22-13-3-2-10(17)4-9(13)7-23-16(19)11-5-14-15(25-8-24-14)6-12(11)18(20)21/h2-6H,7-8H2,1H3
InChIKeyODNNVSSWJNIFDO-UHFFFAOYSA-N
XLogP2.83
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194108
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194061
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 37148270
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18092088

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18194104) is (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is COc1ccc(F)cc1COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is ODNNVSSWJNIFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO7/c1-22-13-3-2-10(17)4-9(13)7-23-16(19)11-5-14-15(25-8-24-14)6-12(11)18(20)21/h2-6H,7-8H2,1H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate?
(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 349.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18194104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).