methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate

C12H10N2O4 — CID 130268131

IUPACmethyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#CC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c1-18-12(15)9-6-11(14(16)17)10(13-7-9)5-4-8-2-3-8/h6-8H,2-3H2,1H3
InChIKeyQKWFZNGWXOXOSO-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.54
Rot. Bonds2

About methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate

methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate (PubChem CID 130268131) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate
PubChem CID130268131
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namemethyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#CC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O4/c1-18-12(15)9-6-11(14(16)17)10(13-7-9)5-4-8-2-3-8/h6-8H,2-3H2,1H3
InChIKeyQKWFZNGWXOXOSO-UHFFFAOYSA-N
XLogP1.54
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
CID 118022689
4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 141273932
methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
CID 156811028
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
methyl 6-[(3,5-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903377
methyl 6-[(2S)-1-methoxy-3-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
CID 90011530
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate (CID 130268131) is methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(C#CC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate?
The InChIKey is QKWFZNGWXOXOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-12(15)9-6-11(14(16)17)10(13-7-9)5-4-8-2-3-8/h6-8H,2-3H2,1H3.
What are the key properties of methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate?
methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 130268131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).