methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate

C20H14N6O12 — CID 24859325

IUPACmethyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(Oc3cccc(C(=O)OC)c3)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)c1
InChIInChI=1S/C20H14N6O12/c1-35-15(27)11-5-3-7-13(9-11)37-18-21-17(20(24(29)30,25(31)32)26(33)34)22-19(23-18)38-14-8-4-6-12(10-14)16(28)36-2/h3-10H,1-2H3
InChIKeyNMSHBNQRSZPIRC-UHFFFAOYSA-N
MW530.36 g/mol
LogP1.97
Rot. Bonds10

About methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 24859325) has the molecular formula C20H14N6O12 and a molecular weight of 530.36 g/mol. Its IUPAC name is methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID24859325
Molecular FormulaC20H14N6O12
Molecular Weight530.36 g/mol
Exact Mass530.07
IUPAC Namemethyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(Oc3cccc(C(=O)OC)c3)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)c1
InChIInChI=1S/C20H14N6O12/c1-35-15(27)11-5-3-7-13(9-11)37-18-21-17(20(24(29)30,25(31)32)26(33)34)22-19(23-18)38-14-8-4-6-12(10-14)16(28)36-2/h3-10H,1-2H3
InChIKeyNMSHBNQRSZPIRC-UHFFFAOYSA-N
XLogP1.97
TPSA239.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate with MolForge

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Related Compounds

3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 62861962
methyl 3-[[4-(4-tert-butylphenoxy)-6-phenoxy-1,3,5-triazin-2-yl]amino]benzoate
CID 86729981
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
methyl 3-[(6-chloro-2-pyridinyl)oxy]benzoate
CID 3784687
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
CID 59716384
CID 59716384
methyl 5-(3-methoxycarbonylphenoxy)furan-2-carboxylate
CID 12756460
methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate (CID 24859325) is methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1cccc(Oc2nc(Oc3cccc(C(=O)OC)c3)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)c1.
What is the InChIKey of methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is NMSHBNQRSZPIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O12/c1-35-15(27)11-5-3-7-13(9-11)37-18-21-17(20(24(29)30,25(31)32)26(33)34)22-19(23-18)38-14-8-4-6-12(10-14)16(28)36-2/h3-10H,1-2H3.
What are the key properties of methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 530.36 g/mol, XLogP of 1.97, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-methoxycarbonylphenoxy)-6-(trinitromethyl)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 24859325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).