methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate

C12H12FNO5 — CID 104699175

IUPACmethyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate
SMILESC=CCCOc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FNO5/c1-3-4-5-19-11-6-8(12(15)18-2)9(13)7-10(11)14(16)17/h3,6-7H,1,4-5H2,2H3
InChIKeyQQWRLRHSHRZYKE-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.48
Rot. Bonds6

About methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate

methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate (PubChem CID 104699175) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate
PubChem CID104699175
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Namemethyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate
SMILESC=CCCOc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FNO5/c1-3-4-5-19-11-6-8(12(15)18-2)9(13)7-10(11)14(16)17/h3,6-7H,1,4-5H2,2H3
InChIKeyQQWRLRHSHRZYKE-UHFFFAOYSA-N
XLogP2.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
CID 104699220
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
methyl 5-(2-bromoethoxy)-2-chloro-4-nitrobenzoate
CID 166886280
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511

Frequently Asked Questions

What is the IUPAC name of methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate (CID 104699175) is methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate is C=CCCOc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate?
The InChIKey is QQWRLRHSHRZYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c1-3-4-5-19-11-6-8(12(15)18-2)9(13)7-10(11)14(16)17/h3,6-7H,1,4-5H2,2H3.
What are the key properties of methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate?
methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate has a molecular weight of 269.23 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104699175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).