methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate

C13H15FN2O4 — CID 170496713

IUPACmethyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
SMILESCNCCC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-6-4-3-5-9-7-12(16(18)19)10(8-11(9)14)13(17)20-2/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyMOIMCPQJSNESCE-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.14
Rot. Bonds6

About methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate

methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate (PubChem CID 170496713) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
PubChem CID170496713
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namemethyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
SMILESCNCCC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1F
InChIInChI=1S/C13H15FN2O4/c1-15-6-4-3-5-9-7-12(16(18)19)10(8-11(9)14)13(17)20-2/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyMOIMCPQJSNESCE-UHFFFAOYSA-N
XLogP2.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654
N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
methyl 4-(aminomethyl)-5-fluoro-2-nitrobenzoate
CID 67678167
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
4-(2-fluoro-3-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496164
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate
CID 156640196
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496160

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate?
The IUPAC name of methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate (CID 170496713) is methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate is CNCCC=Cc1cc([N+](=O)[O-])c(C(=O)OC)cc1F.
What is the InChIKey of methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate?
The InChIKey is MOIMCPQJSNESCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-15-6-4-3-5-9-7-12(16(18)19)10(8-11(9)14)13(17)20-2/h3,5,7-8,15H,4,6H2,1-2H3.
What are the key properties of methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate?
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate has a molecular weight of 282.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate is sourced from PubChem (CID 170496713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).