(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione

C14H16ClNO2 — CID 7003892

IUPAC(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
SMILESCCCCN1C(=O)[C@](C)(Cl)C(=O)c2ccccc21
InChIInChI=1S/C14H16ClNO2/c1-3-4-9-16-11-8-6-5-7-10(11)12(17)14(2,15)13(16)18/h5-8H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyRNLSUJNFHAQNSI-CQSZACIVSA-N
MW265.74 g/mol
LogP3.01
Rot. Bonds3

About (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione

(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione (PubChem CID 7003892) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione.

Molecular Properties

Compound Name(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
PubChem CID7003892
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
SMILESCCCCN1C(=O)[C@](C)(Cl)C(=O)c2ccccc21
InChIInChI=1S/C14H16ClNO2/c1-3-4-9-16-11-8-6-5-7-10(11)12(17)14(2,15)13(16)18/h5-8H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyRNLSUJNFHAQNSI-CQSZACIVSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-butyl-3-chloro-3-ethylquinoline-2,4-dione
CID 2786540
1-butyl-3-chloro-3-phenylquinoline-2,4-dione
CID 2780323
1-benzyl-3-butyl-3-chloroquinoline-2,4-dione
CID 139216410
(3S)-3-chloro-3-methyl-1-phenylquinoline-2,4-dione
CID 825075
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
1-butyl-3-methylidenequinoline-2,4-dione
CID 59034241
5-butyl-3,3-dimethyl-1,2-dihydro-1,5-benzodiazepin-4-one
CID 117015905
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
3-butyl-3-chloro-1-phenylquinoline-2,4-dione
CID 15034501
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602
(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
1-(4-methoxybutyl)-3,3-dimethyl-4H-1,4-benzodiazepine-2,5-dione
CID 104650470

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione?
The IUPAC name of (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione (CID 7003892) is (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione.
What is the SMILES notation for (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione?
The canonical SMILES for (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione is CCCCN1C(=O)[C@](C)(Cl)C(=O)c2ccccc21.
What is the InChIKey of (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione?
The InChIKey is RNLSUJNFHAQNSI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-3-4-9-16-11-8-6-5-7-10(11)12(17)14(2,15)13(16)18/h5-8H,3-4,9H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione?
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione has a molecular weight of 265.74 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione is sourced from PubChem (CID 7003892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).