1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone

C10H11BrN2O3 — CID 170896011

IUPAC1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O3/c1-12(2)6-10(14)7-3-4-8(11)9(5-7)13(15)16/h3-5H,6H2,1-2H3
InChIKeyQHMSOZUMYANVKR-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.10
Rot. Bonds4

About 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone

1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone (PubChem CID 170896011) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
PubChem CID170896011
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O3/c1-12(2)6-10(14)7-3-4-8(11)9(5-7)13(15)16/h3-5H,6H2,1-2H3
InChIKeyQHMSOZUMYANVKR-UHFFFAOYSA-N
XLogP2.10
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.10
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'}

Analyze 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103188589
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone (CID 170896011) is 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone is CN(C)CC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone?
The InChIKey is QHMSOZUMYANVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-12(2)6-10(14)7-3-4-8(11)9(5-7)13(15)16/h3-5H,6H2,1-2H3.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone?
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone has a molecular weight of 287.11 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 170896011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).