3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile

C10H8BrNO2 — CID 2804251

IUPAC3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(Br)c(C(=O)CC#N)c1
InChIInChI=1S/C10H8BrNO2/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6H,4H2,1H3
InChIKeyNVZISNDFOXXQSQ-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.55
Rot. Bonds3

About 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile

3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 2804251) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
PubChem CID2804251
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(Br)c(C(=O)CC#N)c1
InChIInChI=1S/C10H8BrNO2/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6H,4H2,1H3
InChIKeyNVZISNDFOXXQSQ-UHFFFAOYSA-N
XLogP2.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
CID 105117164
1-(2-bromo-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 61079528
1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
CID 105091755
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
1-(2-bromo-5-methoxyphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 105123568
2-bromo-N-[4-(cyanomethoxy)phenyl]-5-methoxybenzamide
CID 30873503
2-(2-bromo-5-methoxybenzoyl)pentanenitrile
CID 79405698
ethyl 2-bromo-5-methoxybenzoate
CID 43389585

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile (CID 2804251) is 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile is COc1ccc(Br)c(C(=O)CC#N)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is NVZISNDFOXXQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6H,4H2,1H3.
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile?
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 254.08 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2804251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).