(5-fluoro-2-nitrophenyl) 3-methoxybenzoate

C14H10FNO5 — CID 530765

IUPAC(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO5/c1-20-11-4-2-3-9(7-11)14(17)21-13-8-10(15)5-6-12(13)16(18)19/h2-8H,1H3
InChIKeyQSNRNPKLPYXYKT-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.96
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 3-methoxybenzoate

(5-fluoro-2-nitrophenyl) 3-methoxybenzoate (PubChem CID 530765) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
PubChem CID530765
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10FNO5/c1-20-11-4-2-3-9(7-11)14(17)21-13-8-10(15)5-6-12(13)16(18)19/h2-8H,1H3
InChIKeyQSNRNPKLPYXYKT-UHFFFAOYSA-N
XLogP2.96
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
CID 55333701
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
CID 9455312
(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate
CID 55577155
(5-fluoro-2-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
CID 72685770
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
2-(5-fluoro-2-nitrophenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 8873483
(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
CID 47097369
(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55487110
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 3-methoxybenzoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 3-methoxybenzoate (CID 530765) is (5-fluoro-2-nitrophenyl) 3-methoxybenzoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 3-methoxybenzoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 3-methoxybenzoate?
The InChIKey is QSNRNPKLPYXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-20-11-4-2-3-9(7-11)14(17)21-13-8-10(15)5-6-12(13)16(18)19/h2-8H,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 3-methoxybenzoate?
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate has a molecular weight of 291.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 3-methoxybenzoate is sourced from PubChem (CID 530765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).