2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide

C14H10BrFN2O3 — CID 62812667

IUPAC2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1F
InChIInChI=1S/C14H10BrFN2O3/c1-8-6-9(2-5-13(8)16)17-14(19)11-7-10(18(20)21)3-4-12(11)15/h2-7H,1H3,(H,17,19)
InChIKeyULXRKNIWPXOARL-UHFFFAOYSA-N
MW353.15 g/mol
LogP4.06
Rot. Bonds3

About 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide

2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide (PubChem CID 62812667) has the molecular formula C14H10BrFN2O3 and a molecular weight of 353.15 g/mol. Its IUPAC name is 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
PubChem CID62812667
Molecular FormulaC14H10BrFN2O3
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1F
InChIInChI=1S/C14H10BrFN2O3/c1-8-6-9(2-5-13(8)16)17-14(19)11-7-10(18(20)21)3-4-12(11)15/h2-7H,1H3,(H,17,19)
InChIKeyULXRKNIWPXOARL-UHFFFAOYSA-N
XLogP4.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
2-bromo-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 79240934
N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide
CID 63257262
2-fluoro-N-(4-iodophenyl)-5-nitrobenzamide
CID 43377569
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
2-bromo-N-(2-bromo-6-fluorophenyl)-5-nitrobenzamide
CID 103741282
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide
CID 79041372
N-(4-bromo-3-methylphenyl)-5-nitro-1-benzofuran-3-carboxamide
CID 23766932

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide (CID 62812667) is 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1F.
What is the InChIKey of 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide?
The InChIKey is ULXRKNIWPXOARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O3/c1-8-6-9(2-5-13(8)16)17-14(19)11-7-10(18(20)21)3-4-12(11)15/h2-7H,1H3,(H,17,19).
What are the key properties of 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide?
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide has a molecular weight of 353.15 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 62812667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).