methyl 2-fluoro-4-nitro-5-(propylamino)benzoate

C11H13FN2O4 — CID 104699511

IUPACmethyl 2-fluoro-4-nitro-5-(propylamino)benzoate
SMILESCCCNc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-3-4-13-9-5-7(11(15)18-2)8(12)6-10(9)14(16)17/h5-6,13H,3-4H2,1-2H3
InChIKeyZVEVASXUXXADNU-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-fluoro-4-nitro-5-(propylamino)benzoate

methyl 2-fluoro-4-nitro-5-(propylamino)benzoate (PubChem CID 104699511) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 2-fluoro-4-nitro-5-(propylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-nitro-5-(propylamino)benzoate
PubChem CID104699511
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-fluoro-4-nitro-5-(propylamino)benzoate
SMILESCCCNc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-3-4-13-9-5-7(11(15)18-2)8(12)6-10(9)14(16)17/h5-6,13H,3-4H2,1-2H3
InChIKeyZVEVASXUXXADNU-UHFFFAOYSA-N
XLogP2.34
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
CID 104699968
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
CID 62172559

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-nitro-5-(propylamino)benzoate?
The IUPAC name of methyl 2-fluoro-4-nitro-5-(propylamino)benzoate (CID 104699511) is methyl 2-fluoro-4-nitro-5-(propylamino)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-nitro-5-(propylamino)benzoate?
The canonical SMILES for methyl 2-fluoro-4-nitro-5-(propylamino)benzoate is CCCNc1cc(C(=O)OC)c(F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-fluoro-4-nitro-5-(propylamino)benzoate?
The InChIKey is ZVEVASXUXXADNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-4-13-9-5-7(11(15)18-2)8(12)6-10(9)14(16)17/h5-6,13H,3-4H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-nitro-5-(propylamino)benzoate?
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate has a molecular weight of 256.23 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-nitro-5-(propylamino)benzoate is sourced from PubChem (CID 104699511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).