6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one

C14H12ClNO — CID 170468512

IUPAC6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(C#CCCCl)ccc2[nH]1
InChIInChI=1S/C14H12ClNO/c1-10-8-14(17)12-9-11(4-2-3-7-15)5-6-13(12)16-10/h5-6,8-9H,3,7H2,1H3,(H,16,17)
InChIKeyGZORCTWNHKCWBK-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.82
Rot. Bonds1

About 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one

6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one (PubChem CID 170468512) has the molecular formula C14H12ClNO and a molecular weight of 245.71 g/mol. Its IUPAC name is 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
PubChem CID170468512
Molecular FormulaC14H12ClNO
Molecular Weight245.71 g/mol
Exact Mass245.06
IUPAC Name6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(C#CCCCl)ccc2[nH]1
InChIInChI=1S/C14H12ClNO/c1-10-8-14(17)12-9-11(4-2-3-7-15)5-6-13(12)16-10/h5-6,8-9H,3,7H2,1H3,(H,16,17)
InChIKeyGZORCTWNHKCWBK-UHFFFAOYSA-N
XLogP2.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate
CID 170470285
5-(4-chlorobut-1-ynyl)-1H-indole
CID 170467904
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
CID 171862869
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
CID 168640525
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CID 170467964
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
4-(4-chlorobut-1-ynyl)-2-ethylaniline
CID 170467779
2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one
CID 169455964
2-methyl-6-(4-methylpiperazin-1-yl)-1H-quinolin-4-one
CID 69171507
2-(4-chlorobut-1-ynyl)dibenzofuran
CID 60799869
4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one
CID 68780891

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one (CID 170468512) is 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one is Cc1cc(=O)c2cc(C#CCCCl)ccc2[nH]1.
What is the InChIKey of 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one?
The InChIKey is GZORCTWNHKCWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO/c1-10-8-14(17)12-9-11(4-2-3-7-15)5-6-13(12)16-10/h5-6,8-9H,3,7H2,1H3,(H,16,17).
What are the key properties of 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one?
6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one has a molecular weight of 245.71 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 170468512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).