(4-nitrophenyl) 3-bromo-4-methylbenzoate

C14H10BrNO4 — CID 23011071

IUPAC(4-nitrophenyl) 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C14H10BrNO4/c1-9-2-3-10(8-13(9)15)14(17)20-12-6-4-11(5-7-12)16(18)19/h2-8H,1H3
InChIKeyOEPIHXAKPXWYQF-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.88
Rot. Bonds3

About (4-nitrophenyl) 3-bromo-4-methylbenzoate

(4-nitrophenyl) 3-bromo-4-methylbenzoate (PubChem CID 23011071) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is (4-nitrophenyl) 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-bromo-4-methylbenzoate
PubChem CID23011071
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name(4-nitrophenyl) 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C14H10BrNO4/c1-9-2-3-10(8-13(9)15)14(17)20-12-6-4-11(5-7-12)16(18)19/h2-8H,1H3
InChIKeyOEPIHXAKPXWYQF-UHFFFAOYSA-N
XLogP3.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.88
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

(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 2-bromobenzoate
CID 532492
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-bromo-4-methylbenzoate?
The IUPAC name of (4-nitrophenyl) 3-bromo-4-methylbenzoate (CID 23011071) is (4-nitrophenyl) 3-bromo-4-methylbenzoate.
What is the SMILES notation for (4-nitrophenyl) 3-bromo-4-methylbenzoate?
The canonical SMILES for (4-nitrophenyl) 3-bromo-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of (4-nitrophenyl) 3-bromo-4-methylbenzoate?
The InChIKey is OEPIHXAKPXWYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c1-9-2-3-10(8-13(9)15)14(17)20-12-6-4-11(5-7-12)16(18)19/h2-8H,1H3.
What are the key properties of (4-nitrophenyl) 3-bromo-4-methylbenzoate?
(4-nitrophenyl) 3-bromo-4-methylbenzoate has a molecular weight of 336.14 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-bromo-4-methylbenzoate is sourced from PubChem (CID 23011071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).