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

C14H10ClN3O6 — CID 132593901

IUPAC4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClN3O6/c1-24-10-4-2-9(3-5-10)16-13-11(17(20)21)6-8(14(15)19)7-12(13)18(22)23/h2-7,16H,1H3
InChIKeyIRMYQWOMYJIGED-UHFFFAOYSA-N
MW351.70 g/mol
LogP3.63
Rot. Bonds6

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

4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride (PubChem CID 132593901) has the molecular formula C14H10ClN3O6 and a molecular weight of 351.70 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride.

Molecular Properties

Compound Name4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
PubChem CID132593901
Molecular FormulaC14H10ClN3O6
Molecular Weight351.70 g/mol
Exact Mass351.03
IUPAC Name4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10ClN3O6/c1-24-10-4-2-9(3-5-10)16-13-11(17(20)21)6-8(14(15)19)7-12(13)18(22)23/h2-7,16H,1H3
InChIKeyIRMYQWOMYJIGED-UHFFFAOYSA-N
XLogP3.63
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.70
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone
CID 5241316
4-(2-methoxyethylamino)-3,5-dinitrobenzoyl chloride
CID 132593762
4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 10597335
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370
4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
CID 7183810
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
[4-(4-hydroxyanilino)-3,5-dinitrophenyl] hydrogen carbonate
CID 88521091
nitro 4-ethyl-3-(4-methoxyanilino)benzoate
CID 175309861

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride?
The IUPAC name of 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride (CID 132593901) is 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride.
What is the SMILES notation for 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride?
The canonical SMILES for 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride is COc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride?
The InChIKey is IRMYQWOMYJIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O6/c1-24-10-4-2-9(3-5-10)16-13-11(17(20)21)6-8(14(15)19)7-12(13)18(22)23/h2-7,16H,1H3.
What are the key properties of 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride?
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride has a molecular weight of 351.70 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride is sourced from PubChem (CID 132593901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).