1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate

C15H16N4O9 — CID 142646426

IUPAC1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate
SMILESCOc1cc(C(=O)c2nn(CO)nc2C(C)OC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N4O9/c1-7(28-15(22)23)12-13(17-18(6-20)16-12)14(21)8-4-10(26-2)11(27-3)5-9(8)19(24)25/h4-5,7,20H,6H2,1-3H3,(H,22,23)
InChIKeyVPZNBAHDAFSYJF-UHFFFAOYSA-N
MW396.31 g/mol
LogP1.14
Rot. Bonds8

About 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate

1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate (PubChem CID 142646426) has the molecular formula C15H16N4O9 and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate
PubChem CID142646426
Molecular FormulaC15H16N4O9
Molecular Weight396.31 g/mol
Exact Mass396.09
IUPAC Name1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate
SMILESCOc1cc(C(=O)c2nn(CO)nc2C(C)OC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N4O9/c1-7(28-15(22)23)12-13(17-18(6-20)16-12)14(21)8-4-10(26-2)11(27-3)5-9(8)19(24)25/h4-5,7,20H,6H2,1-3H3,(H,22,23)
InChIKeyVPZNBAHDAFSYJF-UHFFFAOYSA-N
XLogP1.14
TPSA176.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate
CID 142646447
propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate
CID 142646397
[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 142646379
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate
CID 12051545
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid
CID 150874697
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate?
The IUPAC name of 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate (CID 142646426) is 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate.
What is the SMILES notation for 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate?
The canonical SMILES for 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate is COc1cc(C(=O)c2nn(CO)nc2C(C)OC(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate?
The InChIKey is VPZNBAHDAFSYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O9/c1-7(28-15(22)23)12-13(17-18(6-20)16-12)14(21)8-4-10(26-2)11(27-3)5-9(8)19(24)25/h4-5,7,20H,6H2,1-3H3,(H,22,23).
What are the key properties of 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate?
1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate has a molecular weight of 396.31 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 142646426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).