4-bromo-2-methoxycarbonyl-6-nitrophenolate

C8H5BrNO5- — CID 7072360

IUPAC4-bromo-2-methoxycarbonyl-6-nitrophenolate
SMILESCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C8H6BrNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3/p-1
InChIKeyYGVJGAVKLPOPMS-UHFFFAOYSA-M
MW275.03 g/mol
LogP1.22
Rot. Bonds2

About 4-bromo-2-methoxycarbonyl-6-nitrophenolate

4-bromo-2-methoxycarbonyl-6-nitrophenolate (PubChem CID 7072360) has the molecular formula C8H5BrNO5- and a molecular weight of 275.03 g/mol. Its IUPAC name is 4-bromo-2-methoxycarbonyl-6-nitrophenolate.

Molecular Properties

Compound Name4-bromo-2-methoxycarbonyl-6-nitrophenolate
PubChem CID7072360
Molecular FormulaC8H5BrNO5-
Molecular Weight275.03 g/mol
Exact Mass273.94
IUPAC Name4-bromo-2-methoxycarbonyl-6-nitrophenolate
SMILESCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C8H6BrNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3/p-1
InChIKeyYGVJGAVKLPOPMS-UHFFFAOYSA-M
XLogP1.22
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.03
LogP ≤ 51.22
H-Bond Donors ≤ 50
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-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
CID 171118409
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxycarbonyl-6-nitrophenolate?
The IUPAC name of 4-bromo-2-methoxycarbonyl-6-nitrophenolate (CID 7072360) is 4-bromo-2-methoxycarbonyl-6-nitrophenolate.
What is the SMILES notation for 4-bromo-2-methoxycarbonyl-6-nitrophenolate?
The canonical SMILES for 4-bromo-2-methoxycarbonyl-6-nitrophenolate is COC(=O)c1cc(Br)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-bromo-2-methoxycarbonyl-6-nitrophenolate?
The InChIKey is YGVJGAVKLPOPMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6BrNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3/p-1.
What are the key properties of 4-bromo-2-methoxycarbonyl-6-nitrophenolate?
4-bromo-2-methoxycarbonyl-6-nitrophenolate has a molecular weight of 275.03 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxycarbonyl-6-nitrophenolate is sourced from PubChem (CID 7072360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).