2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate

C12H13ClN2O4 — CID 106206631

IUPAC2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate
SMILESO=C(OCCC1CCC1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c13-11-6-9(10(7-14-11)15(17)18)12(16)19-5-4-8-2-1-3-8/h6-8H,1-5H2
InChIKeyGHMKWQCMQDHJLC-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.99
Rot. Bonds5

About 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate

2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate (PubChem CID 106206631) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate.

Molecular Properties

Compound Name2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate
PubChem CID106206631
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate
SMILESO=C(OCCC1CCC1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O4/c13-11-6-9(10(7-14-11)15(17)18)12(16)19-5-4-8-2-1-3-8/h6-8H,1-5H2
InChIKeyGHMKWQCMQDHJLC-UHFFFAOYSA-N
XLogP2.99
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
CID 113246585
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
2-chloro-N-(1-cyclobutylethyl)-5-nitropyridine-4-carboxamide
CID 113338565
(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 103733728
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitropyridine-4-carboxamide
CID 104957413
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
2-chloro-4-cyclopentyloxy-5-nitropyridine
CID 170737664

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate?
The IUPAC name of 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate (CID 106206631) is 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate.
What is the SMILES notation for 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate?
The canonical SMILES for 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate is O=C(OCCC1CCC1)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate?
The InChIKey is GHMKWQCMQDHJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-11-6-9(10(7-14-11)15(17)18)12(16)19-5-4-8-2-1-3-8/h6-8H,1-5H2.
What are the key properties of 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate?
2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate has a molecular weight of 284.70 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate is sourced from PubChem (CID 106206631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).