5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

C15H12BrFN4O4 — CID 18706369

IUPAC5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ccccc3F)c2[nH]c1=O
InChIInChI=1S/C15H11FN4O4.BrH/c16-10-3-1-2-4-11(10)17-7-8-5-9(20(23)24)6-12-13(8)19-15(22)14(21)18-12;/h1-6,17H,7H2,(H,18,21)(H,19,22);1H
InChIKeyWCVJACVHSQNAQP-UHFFFAOYSA-N
MW411.19 g/mol
LogP2.45
Rot. Bonds4

About 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (PubChem CID 18706369) has the molecular formula C15H12BrFN4O4 and a molecular weight of 411.19 g/mol. Its IUPAC name is 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.

Molecular Properties

Compound Name5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
PubChem CID18706369
Molecular FormulaC15H12BrFN4O4
Molecular Weight411.19 g/mol
Exact Mass410.00
IUPAC Name5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ccccc3F)c2[nH]c1=O
InChIInChI=1S/C15H11FN4O4.BrH/c16-10-3-1-2-4-11(10)17-7-8-5-9(20(23)24)6-12-13(8)19-15(22)14(21)18-12;/h1-6,17H,7H2,(H,18,21)(H,19,22);1H
InChIKeyWCVJACVHSQNAQP-UHFFFAOYSA-N
XLogP2.45
TPSA120.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

6-Cyano-7-nitroquinoxaline-2,3-dione
CID 3721046
Becampanel
CID 5491960
9-Methyl-6-nitro-1,4,7,8,9,10-hexahydro-pyrido[3,4-f]quinoxaline-2,3-dione
CID 9903685
2-[3,4-dihydro-1(2H)-quinolinyl]-N-(2-nitrophenyl)acetamide
CID 3512309
2-[(4-fluorobenzyl)amino]-N-(2-nitrophenyl)acetamide
CID 4187904
7-Fluoro-6-methyl-5-nitro-1,4-dihydro-quinoxaline-2,3-dione
CID 10263627
(9S)-9-ethyl-3-hydroxy-6-nitro-7,8,9,10-tetrahydropyrido[3,4-f]quinoxalin-9-ium-2-olate
CID 10266209
(R)-N-(7-Nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-ylmethyl)-alpha-(ethylamino)ethylphosphonic acid
CID 10451888
8-Methyl-6-nitro-1,4,7,8,9,10-hexahydro-pyrido[4,3-f]quinoxaline-2,3-dione
CID 11778178
2-[(7-Nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethylphosphonic acid
CID 17915287
5-[(3-Fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 18706311
2-[(7-Nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide
CID 18706344

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The IUPAC name of 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (CID 18706369) is 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.
What is the SMILES notation for 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The canonical SMILES for 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is Br.O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ccccc3F)c2[nH]c1=O.
What is the InChIKey of 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The InChIKey is WCVJACVHSQNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O4.BrH/c16-10-3-1-2-4-11(10)17-7-8-5-9(20(23)24)6-12-13(8)19-15(22)14(21)18-12;/h1-6,17H,7H2,(H,18,21)(H,19,22);1H.
What are the key properties of 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide has a molecular weight of 411.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoroanilino)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is sourced from PubChem (CID 18706369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).