bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate

C22H16N6O12 — CID 91531382

IUPACbis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate
SMILESNc1ccc(C(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c(C(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c1N
InChIInChI=1S/C22H16N6O12/c23-14-8-7-11(21(29)39-9-12-15(25(31)32)3-1-4-16(12)26(33)34)19(20(14)24)22(30)40-10-13-17(27(35)36)5-2-6-18(13)28(37)38/h1-8H,9-10,23-24H2
InChIKeyBKBSHRWWSYJOCO-UHFFFAOYSA-N
MW556.40 g/mol
LogP3.20
Rot. Bonds10

About bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate

bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate (PubChem CID 91531382) has the molecular formula C22H16N6O12 and a molecular weight of 556.40 g/mol. Its IUPAC name is bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate
PubChem CID91531382
Molecular FormulaC22H16N6O12
Molecular Weight556.40 g/mol
Exact Mass556.08
IUPAC Namebis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate
SMILESNc1ccc(C(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c(C(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c1N
InChIInChI=1S/C22H16N6O12/c23-14-8-7-11(21(29)39-9-12-15(25(31)32)3-1-4-16(12)26(33)34)19(20(14)24)22(30)40-10-13-17(27(35)36)5-2-6-18(13)28(37)38/h1-8H,9-10,23-24H2
InChIKeyBKBSHRWWSYJOCO-UHFFFAOYSA-N
XLogP3.20
TPSA277.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate 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

bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate
CID 141260841
(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
(2,6-dinitrophenyl)methyl 4-aminobutanoate
CID 87193615
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796

Frequently Asked Questions

What is the IUPAC name of bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate?
The IUPAC name of bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate (CID 91531382) is bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate?
The canonical SMILES for bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate is Nc1ccc(C(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c(C(=O)OCc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c1N.
What is the InChIKey of bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate?
The InChIKey is BKBSHRWWSYJOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O12/c23-14-8-7-11(21(29)39-9-12-15(25(31)32)3-1-4-16(12)26(33)34)19(20(14)24)22(30)40-10-13-17(27(35)36)5-2-6-18(13)28(37)38/h1-8H,9-10,23-24H2.
What are the key properties of bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate?
bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate has a molecular weight of 556.40 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 91531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).