2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile

C12H11BrN2O3 — CID 114048937

IUPAC2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H11BrN2O3/c1-8(16)12(2,7-14)6-9-4-3-5-10(11(9)13)15(17)18/h3-5H,6H2,1-2H3
InChIKeyFSKCXIRJUXTENO-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.02
Rot. Bonds4

About 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile

2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile (PubChem CID 114048937) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
PubChem CID114048937
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H11BrN2O3/c1-8(16)12(2,7-14)6-9-4-3-5-10(11(9)13)15(17)18/h3-5H,6H2,1-2H3
InChIKeyFSKCXIRJUXTENO-UHFFFAOYSA-N
XLogP3.02
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 106189932
2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114048897
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile
CID 99770288
2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
CID 114048733
3-[(2-bromo-3-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 114048650
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 103051012
acetonitrile;1,2-dinitrobenzene
CID 174895848
ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
CID 24834676

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile (CID 114048937) is 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile is CC(=O)C(C)(C#N)Cc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile?
The InChIKey is FSKCXIRJUXTENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-8(16)12(2,7-14)6-9-4-3-5-10(11(9)13)15(17)18/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile?
2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile has a molecular weight of 311.14 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 114048937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).