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

C11H11FN2O4 — CID 170501482

IUPACmethyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])cc(F)c1N
InChIInChI=1S/C11H11FN2O4/c1-18-10(15)4-2-3-7-5-8(14(16)17)6-9(12)11(7)13/h2-3,5-6H,4,13H2,1H3
InChIKeyKIQWMEQRZXLNMB-UHFFFAOYSA-N
MW254.22 g/mol
LogP1.89
Rot. Bonds4

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

methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate (PubChem CID 170501482) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate
PubChem CID170501482
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Namemethyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc([N+](=O)[O-])cc(F)c1N
InChIInChI=1S/C11H11FN2O4/c1-18-10(15)4-2-3-7-5-8(14(16)17)6-9(12)11(7)13/h2-3,5-6H,4,13H2,1H3
InChIKeyKIQWMEQRZXLNMB-UHFFFAOYSA-N
XLogP1.89
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-Fluoro-6-methyl-4-nitroaniline
CID 21691141
Methyl 3-(4-fluoro-3-nitrophenyl)propanoate
CID 58834586
methyl (E)-3-(4-fluoro-3-nitrophenyl)prop-2-enoate
CID 11806347
methyl (Z)-3-(4-fluoro-3-nitrophenyl)prop-2-enoate
CID 44138857
1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-methyl-
CID 171384481
1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-methyl-
CID 171384730
Methyl 3-(3-nitrophenyl)-2-propynoate
CID 11063568
ethyl (E)-3-(2-amino-5-nitrophenyl)prop-2-enoate
CID 134862569
1-({[4-Nitro-3-(trifluoromethyl)phenyl]amino}oxy)ethanone
CID 238583
2-Methyl-4-nitrobenzenediazonium;2,2,2-trifluoroacetate
CID 13639193
2-(3-Amino-2-fluoro-6-nitrophenyl)ethyl acetate
CID 22475349
methyl (E)-3-(5-fluoro-2-nitrophenyl)prop-2-enoate
CID 23003321

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate?
The IUPAC name of methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate (CID 170501482) is methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate is COC(=O)CC=Cc1cc([N+](=O)[O-])cc(F)c1N.
What is the InChIKey of methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate?
The InChIKey is KIQWMEQRZXLNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c1-18-10(15)4-2-3-7-5-8(14(16)17)6-9(12)11(7)13/h2-3,5-6H,4,13H2,1H3.
What are the key properties of methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate?
methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate has a molecular weight of 254.22 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-3-fluoro-5-nitrophenyl)but-3-enoate is sourced from PubChem (CID 170501482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).