1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one

C15H16N6O3 — CID 156564927

IUPAC1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one
SMILESCc1nc(C(C)Nc2cc(=O)n(C)c3ccc([N+](=O)[O-])cc23)n[nH]1
InChIInChI=1S/C15H16N6O3/c1-8(15-17-9(2)18-19-15)16-12-7-14(22)20(3)13-5-4-10(21(23)24)6-11(12)13/h4-8,16H,1-3H3,(H,17,18,19)
InChIKeyISKJZOSQMKKKNA-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.05
Rot. Bonds4

About 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one

1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one (PubChem CID 156564927) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one
PubChem CID156564927
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one
SMILESCc1nc(C(C)Nc2cc(=O)n(C)c3ccc([N+](=O)[O-])cc23)n[nH]1
InChIInChI=1S/C15H16N6O3/c1-8(15-17-9(2)18-19-15)16-12-7-14(22)20(3)13-5-4-10(21(23)24)6-11(12)13/h4-8,16H,1-3H3,(H,17,18,19)
InChIKeyISKJZOSQMKKKNA-UHFFFAOYSA-N
XLogP2.05
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[(1-methyl-6-nitro-2-oxoquinolin-4-yl)amino]propanamide
CID 142478299
4-(ethylamino)-1-methyl-6-nitroquinolin-2-one
CID 135385757
1-methyl-4-[(1-methylcyclopropyl)amino]-6-nitroquinolin-2-one
CID 156564878
(2R)-2-[(1-methyl-6-nitro-2-oxoquinolin-4-yl)amino]-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 135385524
(2R)-N-(4-methoxycyclohexyl)-2-[(1-methyl-6-nitro-2-oxoquinolin-4-yl)amino]propanamide
CID 156564875
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
CID 159398488
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
6-amino-1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]quinolin-2-one
CID 142478286
5-methyl-8-nitro-4-oxopyrano[3,2-b]indole-2-carboxylic acid
CID 12628432
2-chloro-5-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881749
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
(NE)-N-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]hydroxylamine
CID 6872352

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one?
The IUPAC name of 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one (CID 156564927) is 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one.
What is the SMILES notation for 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one?
The canonical SMILES for 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one is Cc1nc(C(C)Nc2cc(=O)n(C)c3ccc([N+](=O)[O-])cc23)n[nH]1.
What is the InChIKey of 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one?
The InChIKey is ISKJZOSQMKKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-8(15-17-9(2)18-19-15)16-12-7-14(22)20(3)13-5-4-10(21(23)24)6-11(12)13/h4-8,16H,1-3H3,(H,17,18,19).
What are the key properties of 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one?
1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one has a molecular weight of 328.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one is sourced from PubChem (CID 156564927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).