1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline

C27H28BrN9O14 — CID 161307222

IUPAC1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc([N+](=O)[O-])c2[N+](=O)[O-])CC1.Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O6.C6H3BrN2O4.C6H5N3O4/c1-15(2,3)25-14(20)17-9-7-16(8-10-17)11-5-4-6-12(18(21)22)13(11)19(23)24;2*7-4-2-1-3-5(8(10)11)6(4)9(12)13/h4-6H,7-10H2,1-3H3;1-3H;1-3H,7H2
InChIKeyVIKKWXIHNLWQJT-UHFFFAOYSA-N
MW782.47 g/mol
LogP5.91
Rot. Bonds7

About 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline

1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline (PubChem CID 161307222) has the molecular formula C27H28BrN9O14 and a molecular weight of 782.47 g/mol. Its IUPAC name is 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline.

Molecular Properties

Compound Name1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
PubChem CID161307222
Molecular FormulaC27H28BrN9O14
Molecular Weight782.47 g/mol
Exact Mass781.09
IUPAC Name1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc([N+](=O)[O-])c2[N+](=O)[O-])CC1.Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O6.C6H3BrN2O4.C6H5N3O4/c1-15(2,3)25-14(20)17-9-7-16(8-10-17)11-5-4-6-12(18(21)22)13(11)19(23)24;2*7-4-2-1-3-5(8(10)11)6(4)9(12)13/h4-6H,7-10H2,1-3H3;1-3H;1-3H,7H2
InChIKeyVIKKWXIHNLWQJT-UHFFFAOYSA-N
XLogP5.91
TPSA317.64 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
CID 155729383
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl 4-[3-(benzenesulfonyl)-4-nitronaphthalen-1-yl]piperazine-1-carboxylate
CID 140652369
tert-butyl 4-(6-nitro-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylate
CID 170729636
tert-butyl 4-(4-bromo-2-ethoxycarbonyl-6-nitrophenyl)piperazine-1-carboxylate
CID 67550719
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline?
The IUPAC name of 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline (CID 161307222) is 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline.
What is the SMILES notation for 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline?
The canonical SMILES for 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline is CC(C)(C)OC(=O)N1CCN(c2cccc([N+](=O)[O-])c2[N+](=O)[O-])CC1.Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline?
The InChIKey is VIKKWXIHNLWQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O6.C6H3BrN2O4.C6H5N3O4/c1-15(2,3)25-14(20)17-9-7-16(8-10-17)11-5-4-6-12(18(21)22)13(11)19(23)24;2*7-4-2-1-3-5(8(10)11)6(4)9(12)13/h4-6H,7-10H2,1-3H3;1-3H;1-3H,7H2.
What are the key properties of 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline?
1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline has a molecular weight of 782.47 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dinitrobenzene;tert-butyl 4-(2,3-dinitrophenyl)piperazine-1-carboxylate;2,3-dinitroaniline is sourced from PubChem (CID 161307222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).