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

C41H36Br2N12O12 — CID 159243709

IUPAC1-[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
SMILESCC(OC(=O)Oc1ccc(CO[N+](=O)[O-])cc1)N1CCN=C1Nc1ccc2nccnc2c1Br.O=C(OCN1CCN=C1Nc1ccc2nccnc2c1Br)Oc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C21H19BrN6O6.C20H17BrN6O6/c1-13(33-21(29)34-15-4-2-14(3-5-15)12-32-28(30)31)27-11-10-25-20(27)26-16-6-7-17-19(18(16)22)24-9-8-23-17;21-17-15(5-6-16-18(17)23-8-7-22-16)25-19-24-9-10-26(19)12-31-20(28)33-14-3-1-13(2-4-14)11-32-27(29)30/h2-9,13H,10-12H2,1H3,(H,25,26);1-8H,9-12H2,(H,24,25)
InChIKeyKUKMEJLHIHDFPD-UHFFFAOYSA-N
MW1048.62 g/mol
LogP7.10
Rot. Bonds14

About 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

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 (PubChem CID 159243709) has the molecular formula C41H36Br2N12O12 and a molecular weight of 1048.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159243709
Molecular FormulaC41H36Br2N12O12
Molecular Weight1048.62 g/mol
Exact Mass1046.09
IUPAC Name1-[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
SMILESCC(OC(=O)Oc1ccc(CO[N+](=O)[O-])cc1)N1CCN=C1Nc1ccc2nccnc2c1Br.O=C(OCN1CCN=C1Nc1ccc2nccnc2c1Br)Oc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C21H19BrN6O6.C20H17BrN6O6/c1-13(33-21(29)34-15-4-2-14(3-5-15)12-32-28(30)31)27-11-10-25-20(27)26-16-6-7-17-19(18(16)22)24-9-8-23-17;21-17-15(5-6-16-18(17)23-8-7-22-16)25-19-24-9-10-26(19)12-31-20(28)33-14-3-1-13(2-4-14)11-32-27(29)30/h2-9,13H,10-12H2,1H3,(H,25,26);1-8H,9-12H2,(H,24,25)
InChIKeyKUKMEJLHIHDFPD-UHFFFAOYSA-N
XLogP7.10
TPSA282.62 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.62
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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'}

Analyze 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 with MolForge

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Related Compounds

[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 23652875
(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 143690865
(4-acetylphenyl)methyl nitrate
CID 58158806
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(4-aminooxyphenyl)methyl nitrate
CID 144534541
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
[(2S)-1-[(5-bromoquinoxalin-6-yl)-(4,5-dihydro-1H-imidazol-2-yl)amino]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 140945013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC(=O)Oc1ccc(CO[N+](=O)[O-])cc1)N1CCN=C1Nc1ccc2nccnc2c1Br.O=C(OCN1CCN=C1Nc1ccc2nccnc2c1Br)Oc1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is KUKMEJLHIHDFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O6.C20H17BrN6O6/c1-13(33-21(29)34-15-4-2-14(3-5-15)12-32-28(30)31)27-11-10-25-20(27)26-16-6-7-17-19(18(16)22)24-9-8-23-17;21-17-15(5-6-16-18(17)23-8-7-22-16)25-19-24-9-10-26(19)12-31-20(28)33-14-3-1-13(2-4-14)11-32-27(29)30/h2-9,13H,10-12H2,1H3,(H,25,26);1-8H,9-12H2,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 1048.62 g/mol, XLogP of 7.10, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159243709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).