3,5-dinitrobenzoic acid;piperazine

C11H14N4O6 — CID 54602431

IUPAC3,5-dinitrobenzoic acid;piperazine
SMILESC1CNCCN1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C4H10N2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-6-4-3-5-1/h1-3H,(H,10,11);5-6H,1-4H2
InChIKeyHHWGXUXLESDKLO-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.38
Rot. Bonds3

About 3,5-dinitrobenzoic acid;piperazine

3,5-dinitrobenzoic acid;piperazine (PubChem CID 54602431) has the molecular formula C11H14N4O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;piperazine.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;piperazine
PubChem CID54602431
Molecular FormulaC11H14N4O6
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name3,5-dinitrobenzoic acid;piperazine
SMILESC1CNCCN1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C4H10N2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-6-4-3-5-1/h1-3H,(H,10,11);5-6H,1-4H2
InChIKeyHHWGXUXLESDKLO-UHFFFAOYSA-N
XLogP0.38
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,5-dinitrobenzoic acid;piperazine 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

sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-nitro-5-nitrosobenzoic acid
CID 57413413
(3-carboxy-5-nitrophenyl)-trifluoroboranuide
CID 44717204
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
3,5-bis[(3,5-dinitrobenzoyl)amino]benzoic acid
CID 3958102
3-morpholin-4-yl-5-nitrobenzoic acid
CID 59817793
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
CID 70615376
CID 70615376
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-nitrobenzoic acid
CID 142632601

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrobenzoic acid;piperazine?
The IUPAC name of 3,5-dinitrobenzoic acid;piperazine (CID 54602431) is 3,5-dinitrobenzoic acid;piperazine.
What is the SMILES notation for 3,5-dinitrobenzoic acid;piperazine?
The canonical SMILES for 3,5-dinitrobenzoic acid;piperazine is C1CNCCN1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoic acid;piperazine?
The InChIKey is HHWGXUXLESDKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6.C4H10N2/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-6-4-3-5-1/h1-3H,(H,10,11);5-6H,1-4H2.
What are the key properties of 3,5-dinitrobenzoic acid;piperazine?
3,5-dinitrobenzoic acid;piperazine has a molecular weight of 298.25 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;piperazine is sourced from PubChem (CID 54602431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).