3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile

C14H10BrNO — CID 115354060

IUPAC3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H10BrNO/c1-9(8-16)14(17)12-3-2-11-7-13(15)5-4-10(11)6-12/h2-7,9H,1H3
InChIKeyGTPAIZXXYDGJOQ-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.94
Rot. Bonds2

About 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile

3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 115354060) has the molecular formula C14H10BrNO and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile
PubChem CID115354060
Molecular FormulaC14H10BrNO
Molecular Weight288.14 g/mol
Exact Mass286.99
IUPAC Name3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H10BrNO/c1-9(8-16)14(17)12-3-2-11-7-13(15)5-4-10(11)6-12/h2-7,9H,1H3
InChIKeyGTPAIZXXYDGJOQ-UHFFFAOYSA-N
XLogP3.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1-(6-bromonaphthalen-2-yl)-2-methylpropan-1-one
CID 114962080
1-(6-bromonaphthalen-2-yl)-2-methylpentan-1-one
CID 107891303
6-bromo-N-(2-cyanopropyl)-N-ethylnaphthalene-2-carboxamide
CID 115283254
3-(3-bromo-5-chlorophenyl)-2-methyl-3-oxopropanenitrile
CID 107955073
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
6-bromo-N-[cyano(cyclopropyl)methyl]naphthalene-2-carboxamide
CID 115283322
6-bromo-N-(2,3-dimethylbutyl)naphthalene-2-carboxamide
CID 115354023
1-(7-bromonaphthalen-2-yl)ethanone
CID 68758171
6-bromo-N-(3-hydroxy-2-methylpropyl)naphthalene-2-carboxamide
CID 113278451
6-bromo-N-(3-bromo-2-methylpropyl)naphthalene-2-carboxamide
CID 113292807
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile (CID 115354060) is 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is GTPAIZXXYDGJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO/c1-9(8-16)14(17)12-3-2-11-7-13(15)5-4-10(11)6-12/h2-7,9H,1H3.
What are the key properties of 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile?
3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 288.14 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromonaphthalen-2-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 115354060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).