[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

C17H14ClNO3 — CID 8017408

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H14ClNO3/c18-16-7-6-14(9-19-16)17(21)22-10-15(20)13-5-4-11-2-1-3-12(11)8-13/h4-9H,1-3,10H2
InChIKeyCIVOGKDQQNLGCX-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.26
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017408) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017408
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H14ClNO3/c18-16-7-6-14(9-19-16)17(21)22-10-15(20)13-5-4-11-2-1-3-12(11)8-13/h4-9H,1-3,10H2
InChIKeyCIVOGKDQQNLGCX-UHFFFAOYSA-N
XLogP3.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146473
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678932
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-chloropyridine-3-carboxylate
CID 2589575
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522118
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
2-(2,6-dichlorophenoxy)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 63567111
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7587823
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7500911

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 8017408) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is CIVOGKDQQNLGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-16-7-6-14(9-19-16)17(21)22-10-15(20)13-5-4-11-2-1-3-12(11)8-13/h4-9H,1-3,10H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).