benzene-1,2-diamine;benzoic acid

C20H20N2O4 — CID 71381436

IUPACbenzene-1,2-diamine;benzoic acid
SMILESNc1ccccc1N.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h2*1-5H,(H,8,9);1-4H,7-8H2
InChIKeyCDINKCFZXDDTHP-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.62
Rot. Bonds2

About benzene-1,2-diamine;benzoic acid

benzene-1,2-diamine;benzoic acid (PubChem CID 71381436) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is benzene-1,2-diamine;benzoic acid.

Molecular Properties

Compound Namebenzene-1,2-diamine;benzoic acid
PubChem CID71381436
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namebenzene-1,2-diamine;benzoic acid
SMILESNc1ccccc1N.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h2*1-5H,(H,8,9);1-4H,7-8H2
InChIKeyCDINKCFZXDDTHP-UHFFFAOYSA-N
XLogP3.62
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;benzoic acid?
The IUPAC name of benzene-1,2-diamine;benzoic acid (CID 71381436) is benzene-1,2-diamine;benzoic acid.
What is the SMILES notation for benzene-1,2-diamine;benzoic acid?
The canonical SMILES for benzene-1,2-diamine;benzoic acid is Nc1ccccc1N.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzene-1,2-diamine;benzoic acid?
The InChIKey is CDINKCFZXDDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C6H8N2/c2*8-7(9)6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h2*1-5H,(H,8,9);1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;benzoic acid?
benzene-1,2-diamine;benzoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;benzoic acid is sourced from PubChem (CID 71381436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).