3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol

C18H17ClN4O13 — CID 91415518

IUPAC3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol
SMILESO=C(CCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.OCCO
InChIInChI=1S/C9H8N2O6.C7H3ClN2O5.C2H6O2/c12-2-1-9(13)6-3-7(10(14)15)5-8(4-6)11(16)17;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15;3-1-2-4/h3-5,12H,1-2H2;1-3H;3-4H,1-2H2
InChIKeyWFQGITWVRGZIJZ-UHFFFAOYSA-N
MW532.80 g/mol
LogP1.92
Rot. Bonds9

About 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol

3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol (PubChem CID 91415518) has the molecular formula C18H17ClN4O13 and a molecular weight of 532.80 g/mol. Its IUPAC name is 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol.

Molecular Properties

Compound Name3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol
PubChem CID91415518
Molecular FormulaC18H17ClN4O13
Molecular Weight532.80 g/mol
Exact Mass532.05
IUPAC Name3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol
SMILESO=C(CCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.OCCO
InChIInChI=1S/C9H8N2O6.C7H3ClN2O5.C2H6O2/c12-2-1-9(13)6-3-7(10(14)15)5-8(4-6)11(16)17;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15;3-1-2-4/h3-5,12H,1-2H2;1-3H;3-4H,1-2H2
InChIKeyWFQGITWVRGZIJZ-UHFFFAOYSA-N
XLogP1.92
TPSA267.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.80
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride
CID 158684921
2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine
CID 159070040
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
4,8-dinitronaphthalene-2,6-dicarbonyl chloride
CID 10688710
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
5-nitrobenzene-1,2,3-tricarbonyl chloride
CID 20511963
[2-(3,5-dinitrophenyl)-2-oxoethyl] thiocyanate
CID 71664043
3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
CID 134624811
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol?
The IUPAC name of 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol (CID 91415518) is 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol.
What is the SMILES notation for 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol?
The canonical SMILES for 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol is O=C(CCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.OCCO.
What is the InChIKey of 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol?
The InChIKey is WFQGITWVRGZIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6.C7H3ClN2O5.C2H6O2/c12-2-1-9(13)6-3-7(10(14)15)5-8(4-6)11(16)17;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15;3-1-2-4/h3-5,12H,1-2H2;1-3H;3-4H,1-2H2.
What are the key properties of 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol?
3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol has a molecular weight of 532.80 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-3-hydroxypropan-1-one;ethane-1,2-diol is sourced from PubChem (CID 91415518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).