5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine

C14H15N3O4 — CID 142851105

IUPAC5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
SMILESNc1cc(C(=O)O)cc(C(=O)O)c1.Nc1ccc(N)cc1
InChIInChI=1S/C8H7NO4.C6H8N2/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;7-5-1-2-6(8)4-3-5/h1-3H,9H2,(H,10,11)(H,12,13);1-4H,7-8H2
InChIKeyRFIBEHVWVLNUOK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.52
Rot. Bonds2

About 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine

5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine (PubChem CID 142851105) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine.

Molecular Properties

Compound Name5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
PubChem CID142851105
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
SMILESNc1cc(C(=O)O)cc(C(=O)O)c1.Nc1ccc(N)cc1
InChIInChI=1S/C8H7NO4.C6H8N2/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;7-5-1-2-6(8)4-3-5/h1-3H,9H2,(H,10,11)(H,12,13);1-4H,7-8H2
InChIKeyRFIBEHVWVLNUOK-UHFFFAOYSA-N
XLogP1.52
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine 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

5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
4-aminobenzoic acid;hydrofluoride
CID 159690577
3-amino-5-carbonoperoxoylbenzoic acid
CID 58876276
bis(4-aminobenzoic acid);ethene
CID 158776608
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407

Frequently Asked Questions

What is the IUPAC name of 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine?
The IUPAC name of 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine (CID 142851105) is 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine.
What is the SMILES notation for 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine?
The canonical SMILES for 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine is Nc1cc(C(=O)O)cc(C(=O)O)c1.Nc1ccc(N)cc1.
What is the InChIKey of 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine?
The InChIKey is RFIBEHVWVLNUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4.C6H8N2/c9-6-2-4(7(10)11)1-5(3-6)8(12)13;7-5-1-2-6(8)4-3-5/h1-3H,9H2,(H,10,11)(H,12,13);1-4H,7-8H2.
What are the key properties of 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine?
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine has a molecular weight of 289.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine is sourced from PubChem (CID 142851105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).