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

C10H11ClN2O3 — CID 170895974

IUPAC1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN2O3/c1-12(2)6-10(14)7-3-4-8(11)9(5-7)13(15)16/h3-5H,6H2,1-2H3
InChIKeyMCJPOQHCAVNJPK-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.99
Rot. Bonds4

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

1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone (PubChem CID 170895974) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
PubChem CID170895974
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN2O3/c1-12(2)6-10(14)7-3-4-8(11)9(5-7)13(15)16/h3-5H,6H2,1-2H3
InChIKeyMCJPOQHCAVNJPK-UHFFFAOYSA-N
XLogP1.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.99
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-chloro-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)-2-(dimethylamino)ethanone
CID 170896011
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
4-chloro-3-nitrobenzohydrazide
CID 3704353
N-(2-amino-2-oxoethyl)-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 61052640
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide
CID 87183025
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone (CID 170895974) is 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone is CN(C)CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone?
The InChIKey is MCJPOQHCAVNJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/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-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone?
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone has a molecular weight of 242.66 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 170895974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).