(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate

C18H15N3O6 — CID 47780435

IUPAC(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate
SMILESO=C1CCC(=O)N(c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)N1
InChIInChI=1S/C18H15N3O6/c22-16-9-10-17(23)20(19-16)14-7-3-13(4-8-14)18(24)27-11-12-1-5-15(6-2-12)21(25)26/h1-8H,9-11H2,(H,19,22)
InChIKeyDAQNSQFPZNAJSE-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.11
Rot. Bonds5

About (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate

(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate (PubChem CID 47780435) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate
PubChem CID47780435
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate
SMILESO=C1CCC(=O)N(c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)N1
InChIInChI=1S/C18H15N3O6/c22-16-9-10-17(23)20(19-16)14-7-3-13(4-8-14)18(24)27-11-12-1-5-15(6-2-12)21(25)26/h1-8H,9-11H2,(H,19,22)
InChIKeyDAQNSQFPZNAJSE-UHFFFAOYSA-N
XLogP2.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 126210852
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(4-nitrophenyl)methyl naphthalene-2-carboxylate
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(4-nitrophenyl)methyl 4-phenylbenzoate
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(4-tert-butylphenyl)methyl 4-nitrobenzoate
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CID 126184897
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
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CID 50888339
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888368
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CID 9063853

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate (CID 47780435) is (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate is O=C1CCC(=O)N(c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)N1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate?
The InChIKey is DAQNSQFPZNAJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-16-9-10-17(23)20(19-16)14-7-3-13(4-8-14)18(24)27-11-12-1-5-15(6-2-12)21(25)26/h1-8H,9-11H2,(H,19,22).
What are the key properties of (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate?
(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate has a molecular weight of 369.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate is sourced from PubChem (CID 47780435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).