methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate

C11H12BrFN2O4 — CID 146448743

IUPACmethyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC(C)C)c(Br)c1F
InChIInChI=1S/C11H12BrFN2O4/c1-5(2)14-10-7(15(17)18)4-6(11(16)19-3)9(13)8(10)12/h4-5,14H,1-3H3
InChIKeyAFEQLFVYSIAOQC-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.10
Rot. Bonds4

About methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate

methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate (PubChem CID 146448743) has the molecular formula C11H12BrFN2O4 and a molecular weight of 335.13 g/mol. Its IUPAC name is methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate
PubChem CID146448743
Molecular FormulaC11H12BrFN2O4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Namemethyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC(C)C)c(Br)c1F
InChIInChI=1S/C11H12BrFN2O4/c1-5(2)14-10-7(15(17)18)4-6(11(16)19-3)9(13)8(10)12/h4-5,14H,1-3H3
InChIKeyAFEQLFVYSIAOQC-UHFFFAOYSA-N
XLogP3.10
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 53.10
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 4-anilino-2,3-difluoro-5-nitrobenzoate
CID 87891474
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate?
The IUPAC name of methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate (CID 146448743) is methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate.
What is the SMILES notation for methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate?
The canonical SMILES for methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate is COC(=O)c1cc([N+](=O)[O-])c(NC(C)C)c(Br)c1F.
What is the InChIKey of methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate?
The InChIKey is AFEQLFVYSIAOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O4/c1-5(2)14-10-7(15(17)18)4-6(11(16)19-3)9(13)8(10)12/h4-5,14H,1-3H3.
What are the key properties of methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate?
methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate has a molecular weight of 335.13 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-fluoro-5-nitro-4-(propan-2-ylamino)benzoate is sourced from PubChem (CID 146448743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).