N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide

C14H15ClN2O4 — CID 118460150

IUPACN-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2c(Cl)c(O)c(O)cc2c1=O
InChIInChI=1S/C14H15ClN2O4/c1-14(2,3)17-13(21)7-5-16-10-6(11(7)19)4-8(18)12(20)9(10)15/h4-5,18,20H,1-3H3,(H,16,19)(H,17,21)
InChIKeyPIQUKQMETSTVAB-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.12
Rot. Bonds1

About N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide

N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 118460150) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide
PubChem CID118460150
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC NameN-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2c(Cl)c(O)c(O)cc2c1=O
InChIInChI=1S/C14H15ClN2O4/c1-14(2,3)17-13(21)7-5-16-10-6(11(7)19)4-8(18)12(20)9(10)15/h4-5,18,20H,1-3H3,(H,16,19)(H,17,21)
InChIKeyPIQUKQMETSTVAB-UHFFFAOYSA-N
XLogP2.12
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-5-chloro-2-oxo-1H-pyridine-3-carboxamide
CID 110855396
8-chloro-6-methyl-4-oxo-1H-quinoline-3-carbohydrazide
CID 121237264
5-chloro-6,7-dihydroxy-N-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 118461158
N-tert-butyl-6-[(4-chlorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 4615282
5-chloro-6,7-dihydroxy-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
CID 131977166
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
1-N,3-N,5-tritert-butyl-2-hydroxybenzene-1,3-dicarboxamide
CID 11397419
5,6-dibromo-N-tert-butyl-1H-indole-3-carboxamide
CID 60676008
N-(2,4-ditert-butyl-5-hydroxyphenyl)-8-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 87461460
6,7-difluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 11806724
6-fluoro-8-methyl-N-[2-(oxan-4-yl)propan-2-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 154799878
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide (CID 118460150) is N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide is CC(C)(C)NC(=O)c1c[nH]c2c(Cl)c(O)c(O)cc2c1=O.
What is the InChIKey of N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is PIQUKQMETSTVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-14(2,3)17-13(21)7-5-16-10-6(11(7)19)4-8(18)12(20)9(10)15/h4-5,18,20H,1-3H3,(H,16,19)(H,17,21).
What are the key properties of N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide?
N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 310.74 g/mol, XLogP of 2.12, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 118460150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).