propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate

C18H20N4O10 — CID 142646397

IUPACpropan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate
SMILESCOc1cc(C(=O)c2nn(C(=O)OC(C)C)nc2C(C)OC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O10/c1-8(2)31-17(24)21-19-14(9(3)32-18(25)26)15(20-21)16(23)10-6-12(29-4)13(30-5)7-11(10)22(27)28/h6-9H,1-5H3,(H,25,26)
InChIKeyNSHFXVDXTUDPBB-UHFFFAOYSA-N
MW452.38 g/mol
LogP2.58
Rot. Bonds8

About propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate

propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate (PubChem CID 142646397) has the molecular formula C18H20N4O10 and a molecular weight of 452.38 g/mol. Its IUPAC name is propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate
PubChem CID142646397
Molecular FormulaC18H20N4O10
Molecular Weight452.38 g/mol
Exact Mass452.12
IUPAC Namepropan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate
SMILESCOc1cc(C(=O)c2nn(C(=O)OC(C)C)nc2C(C)OC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O10/c1-8(2)31-17(24)21-19-14(9(3)32-18(25)26)15(20-21)16(23)10-6-12(29-4)13(30-5)7-11(10)22(27)28/h6-9H,1-5H3,(H,25,26)
InChIKeyNSHFXVDXTUDPBB-UHFFFAOYSA-N
XLogP2.58
TPSA182.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

1-[5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(hydroxymethyl)triazol-4-yl]ethyl hydrogen carbonate
CID 142646426
butyl [4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazol-2-yl]methyl carbonate
CID 142646447
4-(4,5-dimethoxy-2-nitrobenzoyl)-3-(2-methyl-1-propan-2-yloxycarbonyloxypropyl)-1,2-dihydrotriazole-5-carboxylic acid
CID 150874697
[4-(1-carboxyoxyethyl)-5-(4-methoxy-2-nitrobenzoyl)triazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 142646379
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
ethyl 5-(4,5-dimethoxy-2-nitrobenzoyl)-2-(dodecanoyloxymethyl)triazole-4-carboxylate
CID 12051545

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate?
The IUPAC name of propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate (CID 142646397) is propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate?
The canonical SMILES for propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate is COc1cc(C(=O)c2nn(C(=O)OC(C)C)nc2C(C)OC(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate?
The InChIKey is NSHFXVDXTUDPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O10/c1-8(2)31-17(24)21-19-14(9(3)32-18(25)26)15(20-21)16(23)10-6-12(29-4)13(30-5)7-11(10)22(27)28/h6-9H,1-5H3,(H,25,26).
What are the key properties of propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate?
propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate has a molecular weight of 452.38 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1-carboxyoxyethyl)-5-(4,5-dimethoxy-2-nitrobenzoyl)triazole-2-carboxylate is sourced from PubChem (CID 142646397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).