2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone

C12H13BrN2O3 — CID 173459031

IUPAC2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone
SMILESCN(C)C=Cc1cccc(C(=O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3/c1-14(2)7-6-9-4-3-5-10(11(16)8-13)12(9)15(17)18/h3-7H,8H2,1-2H3
InChIKeyKFIAJMBSYMNIDJ-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.70
Rot. Bonds5

About 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone

2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone (PubChem CID 173459031) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone
PubChem CID173459031
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone
SMILESCN(C)C=Cc1cccc(C(=O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O3/c1-14(2)7-6-9-4-3-5-10(11(16)8-13)12(9)15(17)18/h3-7H,8H2,1-2H3
InChIKeyKFIAJMBSYMNIDJ-UHFFFAOYSA-N
XLogP2.70
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
CID 165352807
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
CID 134624762
1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone
CID 173459152
N,N-dimethyl-2-(5-nitroisoquinolin-6-yl)ethenamine
CID 123921609
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone (CID 173459031) is 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone is CN(C)C=Cc1cccc(C(=O)CBr)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone?
The InChIKey is KFIAJMBSYMNIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-14(2)7-6-9-4-3-5-10(11(16)8-13)12(9)15(17)18/h3-7H,8H2,1-2H3.
What are the key properties of 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone?
2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone has a molecular weight of 313.15 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 173459031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).