2-methyl-2-(3-nitrophenyl)butanoyl chloride

C11H12ClNO3 — CID 117047858

IUPAC2-methyl-2-(3-nitrophenyl)butanoyl chloride
SMILESCCC(C)(C(=O)Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO3/c1-3-11(2,10(12)14)8-5-4-6-9(7-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyPXNCAMVYHJFXFY-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.03
Rot. Bonds4

About 2-methyl-2-(3-nitrophenyl)butanoyl chloride

2-methyl-2-(3-nitrophenyl)butanoyl chloride (PubChem CID 117047858) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-methyl-2-(3-nitrophenyl)butanoyl chloride.

Molecular Properties

Compound Name2-methyl-2-(3-nitrophenyl)butanoyl chloride
PubChem CID117047858
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-methyl-2-(3-nitrophenyl)butanoyl chloride
SMILESCCC(C)(C(=O)Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClNO3/c1-3-11(2,10(12)14)8-5-4-6-9(7-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyPXNCAMVYHJFXFY-UHFFFAOYSA-N
XLogP3.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
1-nitro-3-(trichloromethyl)benzene
CID 2777269
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 67256733
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
CID 162347350
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
(3-nitrophenyl)-diphenylmethanol
CID 2936242
(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine
CID 71582264
2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
CID 67439679
2-amino-2-methyl-N-(3-nitrophenyl)butanamide
CID 79797596
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
(2-acetamidoethylamino)-(3-nitrophenyl)methanediolate
CID 59286407

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-nitrophenyl)butanoyl chloride?
The IUPAC name of 2-methyl-2-(3-nitrophenyl)butanoyl chloride (CID 117047858) is 2-methyl-2-(3-nitrophenyl)butanoyl chloride.
What is the SMILES notation for 2-methyl-2-(3-nitrophenyl)butanoyl chloride?
The canonical SMILES for 2-methyl-2-(3-nitrophenyl)butanoyl chloride is CCC(C)(C(=O)Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-(3-nitrophenyl)butanoyl chloride?
The InChIKey is PXNCAMVYHJFXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-3-11(2,10(12)14)8-5-4-6-9(7-8)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-methyl-2-(3-nitrophenyl)butanoyl chloride?
2-methyl-2-(3-nitrophenyl)butanoyl chloride has a molecular weight of 241.67 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-nitrophenyl)butanoyl chloride is sourced from PubChem (CID 117047858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).