1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one

C17H23N4O4+ — CID 7157875

IUPAC1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C17H22N4O4/c1-19-14-6-3-2-5-13(14)15(16(17(19)22)21(23)24)18-7-4-8-20-9-11-25-12-10-20/h2-3,5-6,18H,4,7-12H2,1H3/p+1
InChIKeyGKOZCTOQNKJYOS-UHFFFAOYSA-O
MW347.40 g/mol
LogP0.16
Rot. Bonds6

About 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one

1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one (PubChem CID 7157875) has the molecular formula C17H23N4O4+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one
PubChem CID7157875
Molecular FormulaC17H23N4O4+
Molecular Weight347.40 g/mol
Exact Mass347.17
IUPAC Name1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C17H22N4O4/c1-19-14-6-3-2-5-13(14)15(16(17(19)22)21(23)24)18-7-4-8-20-9-11-25-12-10-20/h2-3,5-6,18H,4,7-12H2,1H3/p+1
InChIKeyGKOZCTOQNKJYOS-UHFFFAOYSA-O
XLogP0.16
TPSA90.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one?
The IUPAC name of 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one (CID 7157875) is 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one.
What is the SMILES notation for 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one?
The canonical SMILES for 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(NCCC[NH+]2CCOCC2)c2ccccc21.
What is the InChIKey of 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one?
The InChIKey is GKOZCTOQNKJYOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O4/c1-19-14-6-3-2-5-13(14)15(16(17(19)22)21(23)24)18-7-4-8-20-9-11-25-12-10-20/h2-3,5-6,18H,4,7-12H2,1H3/p+1.
What are the key properties of 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one?
1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one has a molecular weight of 347.40 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one is sourced from PubChem (CID 7157875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).