methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate

C11H10FNO4 — CID 170501294

IUPACmethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H10FNO4/c1-17-11(14)4-2-3-8-7-9(13(15)16)5-6-10(8)12/h2-3,5-7H,4H2,1H3
InChIKeyQRZORTYHLFXMMC-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate

methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate (PubChem CID 170501294) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
PubChem CID170501294
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Namemethyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H10FNO4/c1-17-11(14)4-2-3-8-7-9(13(15)16)5-6-10(8)12/h2-3,5-7H,4H2,1H3
InChIKeyQRZORTYHLFXMMC-UHFFFAOYSA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Benzene, 1-fluoro-2-methyl-4-nitro-
CID 68001
Ethyl 3-(4-nitrophenyl)prop-2-ynoate
CID 348719
Methyl (2E)-3-(3-nitrophenyl)-2-propenoate
CID 5354136
Methyl 3-(4-nitrophenyl)-2-propenoate
CID 5354137
Ethyl 3-nitrocinnamate
CID 5354248
4-Fluoro-3-nitrotoluene
CID 136287
Methyl 3-(4-nitrophenyl)propiolate
CID 251019
Dimethyl 3-nitrobenzylidenemalonate
CID 277557
(E)-Methyl 3-(2-nitrophenyl)acrylate
CID 5354241
Ethyl 3-(3-nitrophenyl)prop-2-ynoate
CID 13281361
ethyl (Z)-2-fluoro-3-(4-nitrophenyl)prop-2-enoate
CID 5323929
3-(4-Nitro-phenyl)-acrylic acid methyl ester
CID 219685

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
The IUPAC name of methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate (CID 170501294) is methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate is COC(=O)CC=Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
The InChIKey is QRZORTYHLFXMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4/c1-17-11(14)4-2-3-8-7-9(13(15)16)5-6-10(8)12/h2-3,5-7H,4H2,1H3.
What are the key properties of methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate?
methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate has a molecular weight of 239.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-5-nitrophenyl)but-3-enoate is sourced from PubChem (CID 170501294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).