1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea

C16H10F3N5O5 — CID 19074446

IUPAC1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C16H10F3N5O5/c17-16(18,19)9-6-10-12(7-11(9)24(28)29)23(14(26)13(25)21-10)22-15(27)20-8-4-2-1-3-5-8/h1-7H,(H,21,25)(H2,20,22,27)
InChIKeySGDRKINXZHBVCK-UHFFFAOYSA-N
MW409.28 g/mol
LogP2.39
Rot. Bonds3

About 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea

1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea (PubChem CID 19074446) has the molecular formula C16H10F3N5O5 and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea
PubChem CID19074446
Molecular FormulaC16H10F3N5O5
Molecular Weight409.28 g/mol
Exact Mass409.06
IUPAC Name1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C16H10F3N5O5/c17-16(18,19)9-6-10-12(7-11(9)24(28)29)23(14(26)13(25)21-10)22-15(27)20-8-4-2-1-3-5-8/h1-7H,(H,21,25)(H2,20,22,27)
InChIKeySGDRKINXZHBVCK-UHFFFAOYSA-N
XLogP2.39
TPSA139.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(7-Nitro-2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-ylmethyl)-3-phenyl-urea
CID 18706504
1-[2,6-Dinitro-4-(trifluoromethyl)anilino]-3-(2-methyl-5-nitrophenyl)urea
CID 5180390
N-[(6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)carbamoyl]benzamide
CID 9999136
1-(6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-3-phenylurea
CID 44323330
1-(4-methylphenyl)-3-(6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)urea
CID 44323438
1-(2,4-difluorophenyl)-3-(6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)urea
CID 44323441
1-Hydroxy-2-(2-methyl-5-nitrophenyl)-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-one
CID 3658228
1-(2-Methyl-5-nitrophenyl)-3-[[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]urea
CID 3352919
2-(2,4-dinitrophenyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide
CID 4145000
6-Trifluoromethyl-7-nitro-1,4-dihydro-2,3-quinoxalinedione
CID 14391503
3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
CID 15337732
2,2,2-trifluoro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetamide
CID 15337733

Frequently Asked Questions

What is the IUPAC name of 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea?
The IUPAC name of 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea (CID 19074446) is 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea.
What is the SMILES notation for 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea?
The canonical SMILES for 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea is O=C(Nc1ccccc1)Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21.
What is the InChIKey of 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea?
The InChIKey is SGDRKINXZHBVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O5/c17-16(18,19)9-6-10-12(7-11(9)24(28)29)23(14(26)13(25)21-10)22-15(27)20-8-4-2-1-3-5-8/h1-7H,(H,21,25)(H2,20,22,27).
What are the key properties of 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea?
1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea has a molecular weight of 409.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]-3-phenylurea is sourced from PubChem (CID 19074446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).