4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one

C14H19N2O3- — CID 163160336

IUPAC4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
SMILESCC(=O)CCc1cc2c(cc1N([O-])O)CCC(C)N2
InChIInChI=1S/C14H19N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15,18H,3-6H2,1-2H3/q-1
InChIKeyNMPXRLPPWWNLNT-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.65
Rot. Bonds4

About 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one

4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one (PubChem CID 163160336) has the molecular formula C14H19N2O3- and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one.

Molecular Properties

Compound Name4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
PubChem CID163160336
Molecular FormulaC14H19N2O3-
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
SMILESCC(=O)CCc1cc2c(cc1N([O-])O)CCC(C)N2
InChIInChI=1S/C14H19N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15,18H,3-6H2,1-2H3/q-1
InChIKeyNMPXRLPPWWNLNT-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
The IUPAC name of 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one (CID 163160336) is 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one.
What is the SMILES notation for 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
The canonical SMILES for 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one is CC(=O)CCc1cc2c(cc1N([O-])O)CCC(C)N2.
What is the InChIKey of 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
The InChIKey is NMPXRLPPWWNLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15,18H,3-6H2,1-2H3/q-1.
What are the key properties of 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one has a molecular weight of 263.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one is sourced from PubChem (CID 163160336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).