N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H11FN2O5 — CID 2275766

IUPACN-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11FN2O5/c16-11-3-2-10(18(20)21)8-12(11)17-15(19)9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyFKOJPTNVMGUPGZ-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.76
Rot. Bonds3

About N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2275766) has the molecular formula C15H11FN2O5 and a molecular weight of 318.26 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2275766
Molecular FormulaC15H11FN2O5
Molecular Weight318.26 g/mol
Exact Mass318.07
IUPAC NameN-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11FN2O5/c16-11-3-2-10(18(20)21)8-12(11)17-15(19)9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19)
InChIKeyFKOJPTNVMGUPGZ-UHFFFAOYSA-N
XLogP2.76
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2275766) is N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FKOJPTNVMGUPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O5/c16-11-3-2-10(18(20)21)8-12(11)17-15(19)9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8H,5-6H2,(H,17,19).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 318.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2275766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).