(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate

C14H9BrFNO4 — CID 55414464

IUPAC(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate
SMILESCc1cc(OC(=O)c2ccc(Br)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFNO4/c1-8-6-10(3-5-13(8)17(19)20)21-14(18)11-4-2-9(15)7-12(11)16/h2-7H,1H3
InChIKeyALCYHBPSXQQWFV-UHFFFAOYSA-N
MW354.13 g/mol
LogP4.02
Rot. Bonds3

About (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate

(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate (PubChem CID 55414464) has the molecular formula C14H9BrFNO4 and a molecular weight of 354.13 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate
PubChem CID55414464
Molecular FormulaC14H9BrFNO4
Molecular Weight354.13 g/mol
Exact Mass352.97
IUPAC Name(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate
SMILESCc1cc(OC(=O)c2ccc(Br)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrFNO4/c1-8-6-10(3-5-13(8)17(19)20)21-14(18)11-4-2-9(15)7-12(11)16/h2-7H,1H3
InChIKeyALCYHBPSXQQWFV-UHFFFAOYSA-N
XLogP4.02
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
(3-methyl-4-nitrophenyl) 5-chloro-2-ethoxybenzoate
CID 17360209
(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
CID 7927784
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane
CID 90828965
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
CID 1406967
5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294
2,4-dibromo-N-(3-methyl-4-nitrophenyl)benzamide
CID 103932023
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
CID 18922296

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate?
The IUPAC name of (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate (CID 55414464) is (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate is Cc1cc(OC(=O)c2ccc(Br)cc2F)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate?
The InChIKey is ALCYHBPSXQQWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO4/c1-8-6-10(3-5-13(8)17(19)20)21-14(18)11-4-2-9(15)7-12(11)16/h2-7H,1H3.
What are the key properties of (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate?
(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate has a molecular weight of 354.13 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 55414464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).