methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate

C15H15ClN2O3 — CID 144595377

IUPACmethyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate
SMILES[H]/N=C(/CC(C)(O)C(=O)OC)c1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C15H15ClN2O3/c1-15(20,14(19)21-2)7-12(17)9-3-4-13-10(5-9)6-11(16)8-18-13/h3-6,8,17,20H,7H2,1-2H3/b17-12-
InChIKeyPUUGWKGLFRHCSN-ATVHPVEESA-N
MW306.75 g/mol
LogP2.57
Rot. Bonds4

About methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate

methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate (PubChem CID 144595377) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate
PubChem CID144595377
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Namemethyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate
SMILES[H]/N=C(/CC(C)(O)C(=O)OC)c1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C15H15ClN2O3/c1-15(20,14(19)21-2)7-12(17)9-3-4-13-10(5-9)6-11(16)8-18-13/h3-6,8,17,20H,7H2,1-2H3/b17-12-
InChIKeyPUUGWKGLFRHCSN-ATVHPVEESA-N
XLogP2.57
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate with MolForge

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Related Compounds

ethane;methyl 2-hydroxy-4-imino-2-methyl-4-(3-methylquinolin-6-yl)butanoate
CID 144595385
6-chloroquinoline-3-carboxylic acid
CID 14241492
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 134177944
6-chloro-N,N-diethylquinoline-3-carboxamide
CID 110490164
methyl 6-sulfanylquinoline-3-carboxylate
CID 134532830
methyl 3,7-dichloroquinoline-6-carboxylate
CID 57210389
3,3-dimethyl-1-quinolin-3-ylbutan-1-one
CID 63892352
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
methyl 2-[(7-chloroquinoline-3-carbonyl)amino]acetate
CID 110490073
methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate
CID 82665608
methane;methyl 3-methylquinoline-6-carboxylate;(3-methylquinolin-6-yl)methanol
CID 158164435

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate?
The IUPAC name of methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate (CID 144595377) is methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate.
What is the SMILES notation for methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate?
The canonical SMILES for methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate is [H]/N=C(/CC(C)(O)C(=O)OC)c1ccc2ncc(Cl)cc2c1.
What is the InChIKey of methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate?
The InChIKey is PUUGWKGLFRHCSN-ATVHPVEESA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-15(20,14(19)21-2)7-12(17)9-3-4-13-10(5-9)6-11(16)8-18-13/h3-6,8,17,20H,7H2,1-2H3/b17-12-.
What are the key properties of methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate?
methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate has a molecular weight of 306.75 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloroquinolin-6-yl)-2-hydroxy-4-imino-2-methylbutanoate is sourced from PubChem (CID 144595377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).