methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate

C8H4BrClFNO4 — CID 170388525

IUPACmethyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrClFNO4/c1-16-8(13)3-2-4(10)5(9)6(11)7(3)12(14)15/h2H,1H3
InChIKeyVNBTUGCEJMITQQ-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.94
Rot. Bonds2

About methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate

methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate (PubChem CID 170388525) has the molecular formula C8H4BrClFNO4 and a molecular weight of 312.48 g/mol. Its IUPAC name is methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
PubChem CID170388525
Molecular FormulaC8H4BrClFNO4
Molecular Weight312.48 g/mol
Exact Mass310.90
IUPAC Namemethyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(Cl)c(Br)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrClFNO4/c1-16-8(13)3-2-4(10)5(9)6(11)7(3)12(14)15/h2H,1H3
InChIKeyVNBTUGCEJMITQQ-UHFFFAOYSA-N
XLogP2.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate (CID 170388525) is methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate is COC(=O)c1cc(Cl)c(Br)c(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate?
The InChIKey is VNBTUGCEJMITQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClFNO4/c1-16-8(13)3-2-4(10)5(9)6(11)7(3)12(14)15/h2H,1H3.
What are the key properties of methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate?
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate has a molecular weight of 312.48 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 170388525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).