3-bromo-5-methoxy-4-phenacyloxybenzonitrile

C16H12BrNO3 — CID 2975409

IUPAC3-bromo-5-methoxy-4-phenacyloxybenzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OCC(=O)c1ccccc1
InChIInChI=1S/C16H12BrNO3/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyCWOQCGRIQJJBGA-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.59
Rot. Bonds5

About 3-bromo-5-methoxy-4-phenacyloxybenzonitrile

3-bromo-5-methoxy-4-phenacyloxybenzonitrile (PubChem CID 2975409) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-phenacyloxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-phenacyloxybenzonitrile
PubChem CID2975409
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name3-bromo-5-methoxy-4-phenacyloxybenzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OCC(=O)c1ccccc1
InChIInChI=1S/C16H12BrNO3/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyCWOQCGRIQJJBGA-UHFFFAOYSA-N
XLogP3.59
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
2-(2,6-dibromo-4-methylphenoxy)-1-phenylethanone
CID 8914654
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987
3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
CID 51060089
3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
CID 22688048
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
CID 83136474
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
1-(4-bromophenyl)-2-(2,6-dimethoxyphenoxy)ethanone
CID 43799628
3-methoxy-4-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzonitrile
CID 7757521

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-phenacyloxybenzonitrile?
The IUPAC name of 3-bromo-5-methoxy-4-phenacyloxybenzonitrile (CID 2975409) is 3-bromo-5-methoxy-4-phenacyloxybenzonitrile.
What is the SMILES notation for 3-bromo-5-methoxy-4-phenacyloxybenzonitrile?
The canonical SMILES for 3-bromo-5-methoxy-4-phenacyloxybenzonitrile is COc1cc(C#N)cc(Br)c1OCC(=O)c1ccccc1.
What is the InChIKey of 3-bromo-5-methoxy-4-phenacyloxybenzonitrile?
The InChIKey is CWOQCGRIQJJBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-8H,10H2,1H3.
What are the key properties of 3-bromo-5-methoxy-4-phenacyloxybenzonitrile?
3-bromo-5-methoxy-4-phenacyloxybenzonitrile has a molecular weight of 346.18 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-phenacyloxybenzonitrile is sourced from PubChem (CID 2975409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).