bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate

C32H38Br2N2O4 — CID 54308450

IUPACbromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
SMILESBrCc1ccccc1.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccccc1
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C7H7Br.2C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-3-2-4-9-6(5)8;8-6-7-4-2-1-3-5-7;2*1-2/h2-9H,10H2,1H3;2-4H,1H3;1-5H,6H2;2*1-2H3
InChIKeySJEPNBYULGBSHI-UHFFFAOYSA-N
MW674.47 g/mol
LogP8.72
Rot. Bonds5

About bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate

bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate (PubChem CID 54308450) has the molecular formula C32H38Br2N2O4 and a molecular weight of 674.47 g/mol. Its IUPAC name is bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate.

Molecular Properties

Compound Namebromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
PubChem CID54308450
Molecular FormulaC32H38Br2N2O4
Molecular Weight674.47 g/mol
Exact Mass672.12
IUPAC Namebromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
SMILESBrCc1ccccc1.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccccc1
InChIInChI=1S/C14H13NO2.C7H6BrNO2.C7H7Br.2C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-3-2-4-9-6(5)8;8-6-7-4-2-1-3-5-7;2*1-2/h2-9H,10H2,1H3;2-4H,1H3;1-5H,6H2;2*1-2H3
InChIKeySJEPNBYULGBSHI-UHFFFAOYSA-N
XLogP8.72
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.47
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The IUPAC name of bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate (CID 54308450) is bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate.
What is the SMILES notation for bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The canonical SMILES for bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate is BrCc1ccccc1.CC.CC.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1Cc1ccccc1.
What is the InChIKey of bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
The InChIKey is SJEPNBYULGBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C7H6BrNO2.C7H7Br.2C2H6/c1-17-14(16)12-8-5-9-15-13(12)10-11-6-3-2-4-7-11;1-11-7(10)5-3-2-4-9-6(5)8;8-6-7-4-2-1-3-5-7;2*1-2/h2-9H,10H2,1H3;2-4H,1H3;1-5H,6H2;2*1-2H3.
What are the key properties of bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate?
bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate has a molecular weight of 674.47 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate is sourced from PubChem (CID 54308450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).