bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate

C23H16N8O16 — CID 141260841

IUPACbis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate
SMILESNc1cccc(C(C(=O)OCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)OCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1N
InChIInChI=1S/C23H16N8O16/c24-15-3-1-2-12(21(15)25)20(22(32)46-8-13-16(28(38)39)4-10(26(34)35)5-17(13)29(40)41)23(33)47-9-14-18(30(42)43)6-11(27(36)37)7-19(14)31(44)45/h1-7,20H,8-9,24-25H2
InChIKeyLKXDWTKJGFUTOC-UHFFFAOYSA-N
MW660.42 g/mol
LogP2.87
Rot. Bonds13

About bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate

bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate (PubChem CID 141260841) has the molecular formula C23H16N8O16 and a molecular weight of 660.42 g/mol. Its IUPAC name is bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate.

Molecular Properties

Compound Namebis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate
PubChem CID141260841
Molecular FormulaC23H16N8O16
Molecular Weight660.42 g/mol
Exact Mass660.07
IUPAC Namebis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate
SMILESNc1cccc(C(C(=O)OCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)OCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1N
InChIInChI=1S/C23H16N8O16/c24-15-3-1-2-12(21(15)25)20(22(32)46-8-13-16(28(38)39)4-10(26(34)35)5-17(13)29(40)41)23(33)47-9-14-18(30(42)43)6-11(27(36)37)7-19(14)31(44)45/h1-7,20H,8-9,24-25H2
InChIKeyLKXDWTKJGFUTOC-UHFFFAOYSA-N
XLogP2.87
TPSA363.48 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

bis[(2,6-dinitrophenyl)methyl] 3,4-diaminobenzene-1,2-dicarboxylate
CID 91531382
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
CID 45157719
CID 45157719
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
1-(2-amino-3,5-dinitrophenyl)-2,2-dichloroethanone
CID 2786287
amino 2,4-dinitrobenzoate
CID 171789666
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
2-amino-3,5-dinitrophenol;2-(2-methoxyethoxy)-4,6-dinitroaniline
CID 161328299

Frequently Asked Questions

What is the IUPAC name of bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate?
The IUPAC name of bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate (CID 141260841) is bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate.
What is the SMILES notation for bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate?
The canonical SMILES for bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate is Nc1cccc(C(C(=O)OCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)OCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1N.
What is the InChIKey of bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate?
The InChIKey is LKXDWTKJGFUTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8O16/c24-15-3-1-2-12(21(15)25)20(22(32)46-8-13-16(28(38)39)4-10(26(34)35)5-17(13)29(40)41)23(33)47-9-14-18(30(42)43)6-11(27(36)37)7-19(14)31(44)45/h1-7,20H,8-9,24-25H2.
What are the key properties of bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate?
bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate has a molecular weight of 660.42 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,4,6-trinitrophenyl)methyl] 2-(2,3-diaminophenyl)propanedioate is sourced from PubChem (CID 141260841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).