methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate

C11H9FN2O5 — CID 169482654

IUPACmethyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(C=CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9FN2O5/c1-19-11(16)7-5-8(12)6(2-3-10(13)15)4-9(7)14(17)18/h2-5H,1H3,(H2,13,15)
InChIKeyQFNDEHQPEQFNKH-UHFFFAOYSA-N
MW268.20 g/mol
LogP1.02
Rot. Bonds4

About methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate

methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate (PubChem CID 169482654) has the molecular formula C11H9FN2O5 and a molecular weight of 268.20 g/mol. Its IUPAC name is methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
PubChem CID169482654
Molecular FormulaC11H9FN2O5
Molecular Weight268.20 g/mol
Exact Mass268.05
IUPAC Namemethyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(C=CC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9FN2O5/c1-19-11(16)7-5-8(12)6(2-3-10(13)15)4-9(7)14(17)18/h2-5H,1H3,(H2,13,15)
InChIKeyQFNDEHQPEQFNKH-UHFFFAOYSA-N
XLogP1.02
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246
methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide
CID 169482372
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
(Z)-3-(2-hydroxy-3,4-dimethyl-5-nitrophenyl)prop-2-enamide
CID 170877724
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
methane;methanol;methyl 2-amino-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate
CID 159064098

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate (CID 169482654) is methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate is COC(=O)c1cc(F)c(C=CC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate?
The InChIKey is QFNDEHQPEQFNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O5/c1-19-11(16)7-5-8(12)6(2-3-10(13)15)4-9(7)14(17)18/h2-5H,1H3,(H2,13,15).
What are the key properties of methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate?
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate has a molecular weight of 268.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate is sourced from PubChem (CID 169482654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).