2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

C36H41Cl3N6O16 — CID 158474406

IUPAC2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
SMILESCOCCO.COCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.COCCOCCOC(=O)Cc1nc(N)nnc1-c1cccc(Cl)c1Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18Cl2N4O4.C10H11NO6.C7H4ClNO4.C3H8O2/c1-24-5-6-25-7-8-26-13(23)9-12-15(21-22-16(19)20-12)10-3-2-4-11(17)14(10)18;1-15-6-7-16-10(12)17-9-4-2-8(3-5-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5-3-2-4/h2-4H,5-9H2,1H3,(H2,19,20,22);2-5H,6-7H2,1H3;1-4H;4H,2-3H2,1H3
InChIKeyHGTHTOYEDNWNTN-UHFFFAOYSA-N
MW920.11 g/mol
LogP5.89
Rot. Bonds18

About 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate

2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (PubChem CID 158474406) has the molecular formula C36H41Cl3N6O16 and a molecular weight of 920.11 g/mol. Its IUPAC name is 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
PubChem CID158474406
Molecular FormulaC36H41Cl3N6O16
Molecular Weight920.11 g/mol
Exact Mass918.16
IUPAC Name2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
SMILESCOCCO.COCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.COCCOCCOC(=O)Cc1nc(N)nnc1-c1cccc(Cl)c1Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18Cl2N4O4.C10H11NO6.C7H4ClNO4.C3H8O2/c1-24-5-6-25-7-8-26-13(23)9-12-15(21-22-16(19)20-12)10-3-2-4-11(17)14(10)18;1-15-6-7-16-10(12)17-9-4-2-8(3-5-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5-3-2-4/h2-4H,5-9H2,1H3,(H2,19,20,22);2-5H,6-7H2,1H3;1-4H;4H,2-3H2,1H3
InChIKeyHGTHTOYEDNWNTN-UHFFFAOYSA-N
XLogP5.89
TPSA296.25 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.11
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
CID 158839322
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]amino]ethoxy]ethyl methyl carbonate
CID 118166347
2-(4-nitrophenyl)acetyl chloride;(4-nitrophenyl) undecyl carbonate;undecan-1-ol
CID 158310905
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
decyl (4-nitrophenyl) carbonate
CID 139808256
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
CID 157416698

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?
The IUPAC name of 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate (CID 158474406) is 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is COCCO.COCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.COCCOCCOC(=O)Cc1nc(N)nnc1-c1cccc(Cl)c1Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?
The InChIKey is HGTHTOYEDNWNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O4.C10H11NO6.C7H4ClNO4.C3H8O2/c1-24-5-6-25-7-8-26-13(23)9-12-15(21-22-16(19)20-12)10-3-2-4-11(17)14(10)18;1-15-6-7-16-10(12)17-9-4-2-8(3-5-9)11(13)14;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5-3-2-4/h2-4H,5-9H2,1H3,(H2,19,20,22);2-5H,6-7H2,1H3;1-4H;4H,2-3H2,1H3.
What are the key properties of 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate?
2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate has a molecular weight of 920.11 g/mol, XLogP of 5.89, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethanol;2-(2-methoxyethoxy)ethyl 2-[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]acetate;2-methoxyethyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158474406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).