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

C11H9FN2O4 — CID 170470073

IUPACmethyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc([N+](=O)[O-])c(N)cc1F
InChIInChI=1S/C11H9FN2O4/c1-18-11(15)4-2-3-7-5-10(14(16)17)9(13)6-8(7)12/h5-6H,4,13H2,1H3
InChIKeyBIOANOFJOUELBT-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.23
Rot. Bonds2

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

methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate (PubChem CID 170470073) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
PubChem CID170470073
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Namemethyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc([N+](=O)[O-])c(N)cc1F
InChIInChI=1S/C11H9FN2O4/c1-18-11(15)4-2-3-7-5-10(14(16)17)9(13)6-8(7)12/h5-6H,4,13H2,1H3
InChIKeyBIOANOFJOUELBT-UHFFFAOYSA-N
XLogP1.23
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.23
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
methyl 4-(2-amino-5-methoxy-3-nitrophenyl)but-3-ynoate
CID 170470352
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
CID 170469797
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate (CID 170470073) is methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate is COC(=O)CC#Cc1cc([N+](=O)[O-])c(N)cc1F.
What is the InChIKey of methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate?
The InChIKey is BIOANOFJOUELBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c1-18-11(15)4-2-3-7-5-10(14(16)17)9(13)6-8(7)12/h5-6H,4,13H2,1H3.
What are the key properties of methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate?
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate has a molecular weight of 252.20 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170470073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).