methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate

C15H17N5O4 — CID 56788013

IUPACmethyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCC(n3cncn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c1-24-15(21)13-8-12(2-3-14(13)20(22)23)18-6-4-11(5-7-18)19-10-16-9-17-19/h2-3,8-11H,4-7H2,1H3
InChIKeyAWBQVVWJVYBXMJ-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.81
Rot. Bonds4

About methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate

methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate (PubChem CID 56788013) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
PubChem CID56788013
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Namemethyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCC(n3cncn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O4/c1-24-15(21)13-8-12(2-3-14(13)20(22)23)18-6-4-11(5-7-18)19-10-16-9-17-19/h2-3,8-11H,4-7H2,1H3
InChIKeyAWBQVVWJVYBXMJ-UHFFFAOYSA-N
XLogP1.81
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
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methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
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methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
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methyl 5-(2,5-dimethylpiperidin-1-yl)-2-nitrobenzoate
CID 133428265
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate (CID 56788013) is methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate is COC(=O)c1cc(N2CCC(n3cncn3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate?
The InChIKey is AWBQVVWJVYBXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-24-15(21)13-8-12(2-3-14(13)20(22)23)18-6-4-11(5-7-18)19-10-16-9-17-19/h2-3,8-11H,4-7H2,1H3.
What are the key properties of methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate?
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate has a molecular weight of 331.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 56788013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).