3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile

C13H8BrNO — CID 11832579

IUPAC3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H8BrNO/c14-12-6-5-11(13(16)7-8-15)9-3-1-2-4-10(9)12/h1-6H,7H2
InChIKeyKNKXWAFGUFYKOB-UHFFFAOYSA-N
MW274.12 g/mol
LogP3.70
Rot. Bonds2

About 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile

3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile (PubChem CID 11832579) has the molecular formula C13H8BrNO and a molecular weight of 274.12 g/mol. Its IUPAC name is 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
PubChem CID11832579
Molecular FormulaC13H8BrNO
Molecular Weight274.12 g/mol
Exact Mass272.98
IUPAC Name3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H8BrNO/c14-12-6-5-11(13(16)7-8-15)9-3-1-2-4-10(9)12/h1-6H,7H2
InChIKeyKNKXWAFGUFYKOB-UHFFFAOYSA-N
XLogP3.70
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
CID 79596996
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
CID 57234554
5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid
CID 79597343
CID 88763605
CID 88763605
1-(4-bromonaphthalen-1-yl)prop-2-en-1-one
CID 103522544
(4-bromonaphthalen-1-yl)-(4-ethylphenyl)methanone
CID 79593276
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile
CID 154649475
1,4-dibromonaphthalene
CID 162208061
4-(5-bromoquinolin-8-yl)-4-oxobutanenitrile
CID 112618104
(4-bromonaphthalen-1-yl)-cyclobutylmethanone
CID 79596781

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile (CID 11832579) is 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile is N#CCC(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile?
The InChIKey is KNKXWAFGUFYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO/c14-12-6-5-11(13(16)7-8-15)9-3-1-2-4-10(9)12/h1-6H,7H2.
What are the key properties of 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile?
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile has a molecular weight of 274.12 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 11832579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).