methyl 3-(1-nitroethyl)triazole-4-carboxylate

C6H8N4O4 — CID 23268954

IUPACmethyl 3-(1-nitroethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1C(C)[N+](=O)[O-]
InChIInChI=1S/C6H8N4O4/c1-4(10(12)13)9-5(3-7-8-9)6(11)14-2/h3-4H,1-2H3
InChIKeyRPDJFZMOCHGNOY-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.14
Rot. Bonds3

About methyl 3-(1-nitroethyl)triazole-4-carboxylate

methyl 3-(1-nitroethyl)triazole-4-carboxylate (PubChem CID 23268954) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is methyl 3-(1-nitroethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-nitroethyl)triazole-4-carboxylate
PubChem CID23268954
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Namemethyl 3-(1-nitroethyl)triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1C(C)[N+](=O)[O-]
InChIInChI=1S/C6H8N4O4/c1-4(10(12)13)9-5(3-7-8-9)6(11)14-2/h3-4H,1-2H3
InChIKeyRPDJFZMOCHGNOY-UHFFFAOYSA-N
XLogP-0.14
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dipotassium;methyl 3-ethyltriazole-4-carboxylate;carbonate
CID 70106482
methyl 3-ethenyltriazole-4-carboxylate
CID 45090154
methyl 3-(3-hydroxypropyl)triazole-4-carboxylate
CID 115016837
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
1-(3-propan-2-yltriazol-4-yl)ethanone
CID 126982417
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
2-amino-1-(3-propan-2-yltriazol-4-yl)ethanone
CID 84731740
methyl 1-(2-oxoethyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 83834748
methyl 3-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylate
CID 164588672
pent-1-en-3-yl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321614
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-nitroethyl)triazole-4-carboxylate?
The IUPAC name of methyl 3-(1-nitroethyl)triazole-4-carboxylate (CID 23268954) is methyl 3-(1-nitroethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 3-(1-nitroethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 3-(1-nitroethyl)triazole-4-carboxylate is COC(=O)c1cnnn1C(C)[N+](=O)[O-].
What is the InChIKey of methyl 3-(1-nitroethyl)triazole-4-carboxylate?
The InChIKey is RPDJFZMOCHGNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-4(10(12)13)9-5(3-7-8-9)6(11)14-2/h3-4H,1-2H3.
What are the key properties of methyl 3-(1-nitroethyl)triazole-4-carboxylate?
methyl 3-(1-nitroethyl)triazole-4-carboxylate has a molecular weight of 200.15 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-nitroethyl)triazole-4-carboxylate is sourced from PubChem (CID 23268954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).