1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone

C14H10Cl2N2O3 — CID 100567038

IUPAC1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N2O3/c1-8(19)9-2-4-13(14(6-9)18(20)21)17-12-5-3-10(15)7-11(12)16/h2-7,17H,1H3
InChIKeyIWTUKIDLSAATDW-UHFFFAOYSA-N
MW325.15 g/mol
LogP4.85
Rot. Bonds4

About 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone

1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone (PubChem CID 100567038) has the molecular formula C14H10Cl2N2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
PubChem CID100567038
Molecular FormulaC14H10Cl2N2O3
Molecular Weight325.15 g/mol
Exact Mass324.01
IUPAC Name1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N2O3/c1-8(19)9-2-4-13(14(6-9)18(20)21)17-12-5-3-10(15)7-11(12)16/h2-7,17H,1H3
InChIKeyIWTUKIDLSAATDW-UHFFFAOYSA-N
XLogP4.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 54.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-(2-chloro-4-methylanilino)-3-nitrobenzamide
CID 9251287
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
CID 133355362
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[4-[[2-(3-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrophenyl]ethanone
CID 133473129
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone (CID 100567038) is 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone is CC(=O)c1ccc(Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone?
The InChIKey is IWTUKIDLSAATDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3/c1-8(19)9-2-4-13(14(6-9)18(20)21)17-12-5-3-10(15)7-11(12)16/h2-7,17H,1H3.
What are the key properties of 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone?
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone has a molecular weight of 325.15 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone is sourced from PubChem (CID 100567038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).