7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one

C14H18N4O3 — CID 101030038

IUPAC7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one
SMILESCC(C)Nc1cc2nc(C(C)C)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-7(2)13-14(19)17-10-6-12(18(20)21)11(15-8(3)4)5-9(10)16-13/h5-8,15H,1-4H3,(H,17,19)
InChIKeyKEIKQGUOACQKJE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.78
Rot. Bonds4

About 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one

7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one (PubChem CID 101030038) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one
PubChem CID101030038
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one
SMILESCC(C)Nc1cc2nc(C(C)C)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-7(2)13-14(19)17-10-6-12(18(20)21)11(15-8(3)4)5-9(10)16-13/h5-8,15H,1-4H3,(H,17,19)
InChIKeyKEIKQGUOACQKJE-UHFFFAOYSA-N
XLogP2.78
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-chloro-3-propan-2-yl-1H-quinoxalin-2-one
CID 10944074
N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide
CID 54119002
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
6,7-dinitro-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione
CID 10848460
1-heptyl-2-(5-nitrofuran-2-yl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one
CID 72948677
3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
2-chloro-5-methyl-6-nitro-1H-benzimidazole
CID 137189736
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
CID 104828628
4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
CID 10727632
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
6-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 81138782
5-fluoro-2-nitro-N-propan-2-ylaniline;5-fluoro-3-propan-2-yl-1H-benzimidazol-2-one
CID 162207168

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one?
The IUPAC name of 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one (CID 101030038) is 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one.
What is the SMILES notation for 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one?
The canonical SMILES for 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one is CC(C)Nc1cc2nc(C(C)C)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one?
The InChIKey is KEIKQGUOACQKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-7(2)13-14(19)17-10-6-12(18(20)21)11(15-8(3)4)5-9(10)16-13/h5-8,15H,1-4H3,(H,17,19).
What are the key properties of 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one?
7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one has a molecular weight of 290.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-propan-2-yl-6-(propan-2-ylamino)-1H-quinoxalin-2-one is sourced from PubChem (CID 101030038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).