1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone

C12H13BrN2O3 — CID 173459152

IUPAC1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone
SMILESCc1c(C(=O)CBr)cc(C=CN)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H13BrN2O3/c1-7-8(2)12(15(17)18)9(3-4-14)5-10(7)11(16)6-13/h3-5H,6,14H2,1-2H3
InChIKeyCISOQDQMMPWUAO-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.72
Rot. Bonds4

About 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone

1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone (PubChem CID 173459152) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone
PubChem CID173459152
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone
SMILESCc1c(C(=O)CBr)cc(C=CN)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H13BrN2O3/c1-7-8(2)12(15(17)18)9(3-4-14)5-10(7)11(16)6-13/h3-5H,6,14H2,1-2H3
InChIKeyCISOQDQMMPWUAO-UHFFFAOYSA-N
XLogP2.72
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
CID 118799232
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone
CID 173459031
2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
CID 171021355
1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 53441697
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
CID 171012232

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone?
The IUPAC name of 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone (CID 173459152) is 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone.
What is the SMILES notation for 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone?
The canonical SMILES for 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone is Cc1c(C(=O)CBr)cc(C=CN)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone?
The InChIKey is CISOQDQMMPWUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-7-8(2)12(15(17)18)9(3-4-14)5-10(7)11(16)6-13/h3-5H,6,14H2,1-2H3.
What are the key properties of 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone?
1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone has a molecular weight of 313.15 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoethenyl)-2,3-dimethyl-4-nitrophenyl]-2-bromoethanone is sourced from PubChem (CID 173459152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).