1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one

C15H10ClNO2 — CID 164673087

IUPAC1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1cccc(C#CC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C15H10ClNO2/c1-19-12-5-2-4-11(10-12)7-8-14(18)13-6-3-9-17-15(13)16/h2-6,9-10H,1H3
InChIKeyCTUUUXSUWDNYGE-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.98
Rot. Bonds2

About 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one

1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one (PubChem CID 164673087) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one
PubChem CID164673087
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1cccc(C#CC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C15H10ClNO2/c1-19-12-5-2-4-11(10-12)7-8-14(18)13-6-3-9-17-15(13)16/h2-6,9-10H,1H3
InChIKeyCTUUUXSUWDNYGE-UHFFFAOYSA-N
XLogP2.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 24903460
(2-chloro-3-pyridinyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9372250
1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
CID 164672453
N,N-diethyl-3-(3-methoxyphenyl)prop-2-ynamide
CID 154716586
1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 135053023
(3-chloropyrazin-2-yl)-(3-methoxyphenyl)methanone
CID 119085248
(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 71726330
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
2-chloro-N-[3-(2-methoxyethoxy)phenyl]pyridine-3-carboxamide
CID 61041501
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine
CID 53391604

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one (CID 164673087) is 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one is COc1cccc(C#CC(=O)c2cccnc2Cl)c1.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is CTUUUXSUWDNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c1-19-12-5-2-4-11(10-12)7-8-14(18)13-6-3-9-17-15(13)16/h2-6,9-10H,1H3.
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one?
1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 271.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 164673087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).