4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride

C15H12ClN3O5 — CID 132591591

IUPAC4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
SMILESCCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O5/c1-2-9-3-5-11(6-4-9)17-14-12(18(21)22)7-10(15(16)20)8-13(14)19(23)24/h3-8,17H,2H2,1H3
InChIKeyAXSXEEHJRCVMTH-UHFFFAOYSA-N
MW349.73 g/mol
LogP4.19
Rot. Bonds6

About 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride

4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride (PubChem CID 132591591) has the molecular formula C15H12ClN3O5 and a molecular weight of 349.73 g/mol. Its IUPAC name is 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride.

Molecular Properties

Compound Name4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
PubChem CID132591591
Molecular FormulaC15H12ClN3O5
Molecular Weight349.73 g/mol
Exact Mass349.05
IUPAC Name4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
SMILESCCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12ClN3O5/c1-2-9-3-5-11(6-4-9)17-14-12(18(21)22)7-10(15(16)20)8-13(14)19(23)24/h3-8,17H,2H2,1H3
InChIKeyAXSXEEHJRCVMTH-UHFFFAOYSA-N
XLogP4.19
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
CID 7183810
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
CID 82299917
4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride
CID 132593762
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride?
The IUPAC name of 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride (CID 132591591) is 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride.
What is the SMILES notation for 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride?
The canonical SMILES for 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride is CCc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride?
The InChIKey is AXSXEEHJRCVMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5/c1-2-9-3-5-11(6-4-9)17-14-12(18(21)22)7-10(15(16)20)8-13(14)19(23)24/h3-8,17H,2H2,1H3.
What are the key properties of 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride?
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride has a molecular weight of 349.73 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride is sourced from PubChem (CID 132591591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).