1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate

C10H10ClNO2 — CID 15183291

IUPAC1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate
SMILESC#CC1C=CC=CN1C(=O)OC(C)Cl
InChIInChI=1S/C10H10ClNO2/c1-3-9-6-4-5-7-12(9)10(13)14-8(2)11/h1,4-9H,2H3
InChIKeyQJCNQQWRGAZXRB-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.10
Rot. Bonds1

About 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate

1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate (PubChem CID 15183291) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate
PubChem CID15183291
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate
SMILESC#CC1C=CC=CN1C(=O)OC(C)Cl
InChIInChI=1S/C10H10ClNO2/c1-3-9-6-4-5-7-12(9)10(13)14-8(2)11/h1,4-9H,2H3
InChIKeyQJCNQQWRGAZXRB-UHFFFAOYSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hex-1-ynyl-2H-pyridine-1-carboxylate
CID 24813164
methyl 2-pent-1-ynyl-2H-pyridine-1-carboxylate
CID 135085469
ethyl 2-methyl-2H-pyridine-1-carboxylate
CID 12955680
ethyl 4-chloro-2-methyl-2H-pyridine-1-carboxylate
CID 140970720
ethyl 2-ethynyl-2H-pyridine-1-carboxylate
CID 15183299
ethyl (2R)-2-ethynyl-2H-pyridine-1-carboxylate
CID 93513092
ethyl (2S)-2-ethynyl-2H-pyridine-1-carboxylate
CID 93513093

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate?
The IUPAC name of 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate (CID 15183291) is 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate?
The canonical SMILES for 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate is C#CC1C=CC=CN1C(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate?
The InChIKey is QJCNQQWRGAZXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-3-9-6-4-5-7-12(9)10(13)14-8(2)11/h1,4-9H,2H3.
What are the key properties of 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate?
1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate has a molecular weight of 211.65 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2-ethynyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 15183291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).