N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide

C14H16N4O2 — CID 76975214

IUPACN-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2ncccc2c1)C(N)=NO
InChIInChI=1S/C14H16N4O2/c1-2-11(13(15)18-20)17-14(19)10-5-6-12-9(8-10)4-3-7-16-12/h3-8,11,20H,2H2,1H3,(H2,15,18)(H,17,19)
InChIKeyXXVHQDJFTOHYBG-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.49
Rot. Bonds4

About N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide

N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide (PubChem CID 76975214) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide
PubChem CID76975214
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2ncccc2c1)C(N)=NO
InChIInChI=1S/C14H16N4O2/c1-2-11(13(15)18-20)17-14(19)10-5-6-12-9(8-10)4-3-7-16-12/h3-8,11,20H,2H2,1H3,(H2,15,18)(H,17,19)
InChIKeyXXVHQDJFTOHYBG-UHFFFAOYSA-N
XLogP1.49
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-hydroxyiminopentan-2-yl)quinoline-6-carboxamide
CID 76975230
2-(quinoline-6-carbonylamino)butanoic acid
CID 62848486
2-(quinoline-6-carbonylamino)pentanoic acid
CID 62849349
(2S)-2-(quinoline-6-carbonylamino)butanediamide
CID 70062244
(2S)-4-hydroxy-2-(quinoline-6-carbonylamino)butanoic acid
CID 107821934
methyl 4-methyl-2-(quinoline-6-carbonylamino)pentanoate
CID 68954177
N-(1-aminopropan-2-yl)quinoline-6-carboxamide
CID 63730919
N-(2-ethylbutyl)quinoline-6-carboxamide
CID 115613111
N-(3-amino-2-methyl-3-sulfanylidenepropyl)quinoline-6-carboxamide
CID 62851157
N-(2-chlorobutyl)quinoline-6-carboxamide
CID 113492848
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 81307814
N-[2-(diethylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide
CID 142776250

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide?
The IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide (CID 76975214) is N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide is CCC(NC(=O)c1ccc2ncccc2c1)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide?
The InChIKey is XXVHQDJFTOHYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-11(13(15)18-20)17-14(19)10-5-6-12-9(8-10)4-3-7-16-12/h3-8,11,20H,2H2,1H3,(H2,15,18)(H,17,19).
What are the key properties of N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide?
N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide has a molecular weight of 272.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminobutan-2-yl)quinoline-6-carboxamide is sourced from PubChem (CID 76975214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).