bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene

C21H19N5O10 — CID 139144886

IUPACbis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H5N3O6.2C7H7NO2/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;2*8-6-3-1-5(2-4-6)7(9)10/h2-3H,1H3;2*1-4H,8H2,(H,9,10)
InChIKeyAKWSVVIDAZLTFH-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.65
Rot. Bonds5

About bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene

bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene (PubChem CID 139144886) has the molecular formula C21H19N5O10 and a molecular weight of 501.41 g/mol. Its IUPAC name is bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene.

Molecular Properties

Compound Namebis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
PubChem CID139144886
Molecular FormulaC21H19N5O10
Molecular Weight501.41 g/mol
Exact Mass501.11
IUPAC Namebis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H5N3O6.2C7H7NO2/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;2*8-6-3-1-5(2-4-6)7(9)10/h2-3H,1H3;2*1-4H,8H2,(H,9,10)
InChIKeyAKWSVVIDAZLTFH-UHFFFAOYSA-N
XLogP3.65
TPSA256.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2-methyl-1,3,5-trinitrobenzene
CID 87172748
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
4-methyl-3,5-dinitroaniline
CID 29574
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
CID 151925186
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
4-aminobenzoic acid;hydrofluoride
CID 159690577
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene?
The IUPAC name of bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene (CID 139144886) is bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene.
What is the SMILES notation for bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene?
The canonical SMILES for bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene?
The InChIKey is AKWSVVIDAZLTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6.2C7H7NO2/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;2*8-6-3-1-5(2-4-6)7(9)10/h2-3H,1H3;2*1-4H,8H2,(H,9,10).
What are the key properties of bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene?
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene has a molecular weight of 501.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene is sourced from PubChem (CID 139144886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).