[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate

C19H15BrN6O6 — CID 23652944

IUPAC[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate
SMILESO=C(OCN1CCN=C1Nc1ccc2nccnc2c1Br)Oc1ccccc1O[N+](=O)[O-]
InChIInChI=1S/C19H15BrN6O6/c20-16-12(5-6-13-17(16)22-8-7-21-13)24-18-23-9-10-25(18)11-30-19(27)31-14-3-1-2-4-15(14)32-26(28)29/h1-8H,9-11H2,(H,23,24)
InChIKeyZKQPYQXZDFLEOF-UHFFFAOYSA-N
MW503.27 g/mol
LogP3.22
Rot. Bonds6

About [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate

[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate (PubChem CID 23652944) has the molecular formula C19H15BrN6O6 and a molecular weight of 503.27 g/mol. Its IUPAC name is [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate.

Molecular Properties

Compound Name[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate
PubChem CID23652944
Molecular FormulaC19H15BrN6O6
Molecular Weight503.27 g/mol
Exact Mass502.02
IUPAC Name[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate
SMILESO=C(OCN1CCN=C1Nc1ccc2nccnc2c1Br)Oc1ccccc1O[N+](=O)[O-]
InChIInChI=1S/C19H15BrN6O6/c20-16-12(5-6-13-17(16)22-8-7-21-13)24-18-23-9-10-25(18)11-30-19(27)31-14-3-1-2-4-15(14)32-26(28)29/h1-8H,9-11H2,(H,23,24)
InChIKeyZKQPYQXZDFLEOF-UHFFFAOYSA-N
XLogP3.22
TPSA141.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]ethyl [4-(nitrooxymethyl)phenyl] carbonate;[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 159243709
[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 23652875
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine;(2S,3S)-2,3-dihydroxybutanedioate;hydron
CID 25137926
5-bromo-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)quinoxalin-6-amine;2,6-dichloro-1-N-(1-methanidyl-4,5-dihydroimidazol-2-yl)-4-N-phosphanylbenzene-1,4-diamine;bis(yttrium);dihydrate
CID 158141351
N-benzyl-5-bromoquinoxalin-6-amine
CID 130538129
(2-nitrooxyphenyl) benzoate
CID 151932386
N-(5-bromoquinoxalin-6-yl)formamide
CID 130538213
5-bromo-N-(2,3-dihydro-1H-pyrrol-5-yl)quinoxalin-6-amine
CID 143031544
[2-[(2S)-1-[2-[(3-methoxyphenyl)methyl-[[4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]ethoxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 4-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-4-oxobutanoate
CID 146351407
[1-[1-[1-[1-[1-[2-[acetyl-(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate
CID 140945146
(5-bromoquinoxalin-6-yl)cyanamide
CID 23223848
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate?
The IUPAC name of [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate (CID 23652944) is [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate.
What is the SMILES notation for [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate?
The canonical SMILES for [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate is O=C(OCN1CCN=C1Nc1ccc2nccnc2c1Br)Oc1ccccc1O[N+](=O)[O-].
What is the InChIKey of [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate?
The InChIKey is ZKQPYQXZDFLEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6O6/c20-16-12(5-6-13-17(16)22-8-7-21-13)24-18-23-9-10-25(18)11-30-19(27)31-14-3-1-2-4-15(14)32-26(28)29/h1-8H,9-11H2,(H,23,24).
What are the key properties of [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate?
[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate has a molecular weight of 503.27 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazol-1-yl]methyl (2-nitrooxyphenyl) carbonate is sourced from PubChem (CID 23652944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).