methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate

C12H15FN2O4 — CID 113442881

IUPACmethyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
SMILESCOC(=O)c1cc(NCC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O4/c1-7(2)6-14-10-4-8(12(16)19-3)9(13)5-11(10)15(17)18/h4-5,7,14H,6H2,1-3H3
InChIKeyCAIFJAKKTCGQJI-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate

methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate (PubChem CID 113442881) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
PubChem CID113442881
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
SMILESCOC(=O)c1cc(NCC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O4/c1-7(2)6-14-10-4-8(12(16)19-3)9(13)5-11(10)15(17)18/h4-5,7,14H,6H2,1-3H3
InChIKeyCAIFJAKKTCGQJI-UHFFFAOYSA-N
XLogP2.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.59
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'}

Analyze methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
CID 104699968
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699653
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate (CID 113442881) is methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate is COC(=O)c1cc(NCC(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate?
The InChIKey is CAIFJAKKTCGQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7(2)6-14-10-4-8(12(16)19-3)9(13)5-11(10)15(17)18/h4-5,7,14H,6H2,1-3H3.
What are the key properties of methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate?
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate has a molecular weight of 270.26 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate is sourced from PubChem (CID 113442881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).