methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate

C11H7BrFN3O5 — CID 168523695

IUPACmethyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1c(F)c(Br)cc([N+](=O)[O-])c1NC(=O)CC#N
InChIInChI=1S/C11H7BrFN3O5/c1-21-11(18)8-9(13)5(12)4-6(16(19)20)10(8)15-7(17)2-3-14/h4H,2H2,1H3,(H,15,17)
InChIKeyPWANMVFORCXHSE-UHFFFAOYSA-N
MW360.10 g/mol
LogP2.14
Rot. Bonds4

About methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate

methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate (PubChem CID 168523695) has the molecular formula C11H7BrFN3O5 and a molecular weight of 360.10 g/mol. Its IUPAC name is methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate
PubChem CID168523695
Molecular FormulaC11H7BrFN3O5
Molecular Weight360.10 g/mol
Exact Mass358.96
IUPAC Namemethyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate
SMILESCOC(=O)c1c(F)c(Br)cc([N+](=O)[O-])c1NC(=O)CC#N
InChIInChI=1S/C11H7BrFN3O5/c1-21-11(18)8-9(13)5(12)4-6(16(19)20)10(8)15-7(17)2-3-14/h4H,2H2,1H3,(H,15,17)
InChIKeyPWANMVFORCXHSE-UHFFFAOYSA-N
XLogP2.14
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.10
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
CID 168522473
methyl 5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-6-fluoro-3-nitrobenzoate
CID 169341313
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid
CID 168520158
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-cyano-N-(2,4-dichloro-6-nitrophenyl)acetamide
CID 168520258
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
2-cyano-N-(2,4-dibromo-6-chloro-3-fluorophenyl)acetamide
CID 168521788
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate?
The IUPAC name of methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate (CID 168523695) is methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate.
What is the SMILES notation for methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate?
The canonical SMILES for methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate is COC(=O)c1c(F)c(Br)cc([N+](=O)[O-])c1NC(=O)CC#N.
What is the InChIKey of methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate?
The InChIKey is PWANMVFORCXHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFN3O5/c1-21-11(18)8-9(13)5(12)4-6(16(19)20)10(8)15-7(17)2-3-14/h4H,2H2,1H3,(H,15,17).
What are the key properties of methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate?
methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate has a molecular weight of 360.10 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate is sourced from PubChem (CID 168523695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).