methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate

C14H12BrNO3 — CID 82976044

IUPACmethyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COc1cncc(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-18-14(17)13-5-3-2-4-10(13)9-19-12-6-11(15)7-16-8-12/h2-8H,9H2,1H3
InChIKeyNBOXZFBFMGSHPZ-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate

methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate (PubChem CID 82976044) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
PubChem CID82976044
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Namemethyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COc1cncc(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-18-14(17)13-5-3-2-4-10(13)9-19-12-6-11(15)7-16-8-12/h2-8H,9H2,1H3
InChIKeyNBOXZFBFMGSHPZ-UHFFFAOYSA-N
XLogP3.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
methyl 2-[(1-ethylpyrazol-4-yl)oxymethyl]benzoate
CID 116800061
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
3-bromo-5-phenylmethoxypyridine
CID 15389198
2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
CID 91863774
methyl 2-[(2-methoxyphenoxy)methyl]benzoate
CID 82975589
3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
CID 102765543
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
methyl 2-[(5,6-dimethylpyridazin-3-yl)oxymethyl]benzoate
CID 75454570

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate?
The IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate (CID 82976044) is methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate.
What is the SMILES notation for methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate?
The canonical SMILES for methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate is COC(=O)c1ccccc1COc1cncc(Br)c1.
What is the InChIKey of methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate?
The InChIKey is NBOXZFBFMGSHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-18-14(17)13-5-3-2-4-10(13)9-19-12-6-11(15)7-16-8-12/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate?
methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate has a molecular weight of 322.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate is sourced from PubChem (CID 82976044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).