3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine

C15H16N2O6 — CID 135187783

IUPAC3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(N)c1.O=C(O)c1c(O)ccc(O)c1C(=O)O
InChIInChI=1S/C8H6O6.C7H10N2/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12;1-5-2-6(8)4-7(9)3-5/h1-2,9-10H,(H,11,12)(H,13,14);2-4H,8-9H2,1H3
InChIKeySRUZPFGRAXNEKK-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.65
Rot. Bonds2

About 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine

3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine (PubChem CID 135187783) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine
PubChem CID135187783
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(N)c1.O=C(O)c1c(O)ccc(O)c1C(=O)O
InChIInChI=1S/C8H6O6.C7H10N2/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12;1-5-2-6(8)4-7(9)3-5/h1-2,9-10H,(H,11,12)(H,13,14);2-4H,8-9H2,1H3
InChIKeySRUZPFGRAXNEKK-UHFFFAOYSA-N
XLogP1.65
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid
CID 14644844
3,5-dimethylaniline;hydrofluoride
CID 158073989
3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid
CID 129303917
2-bromo-6-hydroxy-3-methylbenzoic acid
CID 84794088
5-amino-2-hydroxybenzoic acid;methanol
CID 143451983
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoic acid
CID 74015882
2,6-dihydroxybenzoic acid;hydrate
CID 169225453
3-tert-butyl-6-hydroxy-2-methylbenzoic acid
CID 154313774
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
dipotassium;5-amino-2-hydroxybenzoic acid;hydride
CID 173393378

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine?
The IUPAC name of 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine (CID 135187783) is 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine?
The canonical SMILES for 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine is Cc1cc(N)cc(N)c1.O=C(O)c1c(O)ccc(O)c1C(=O)O.
What is the InChIKey of 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine?
The InChIKey is SRUZPFGRAXNEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6.C7H10N2/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12;1-5-2-6(8)4-7(9)3-5/h1-2,9-10H,(H,11,12)(H,13,14);2-4H,8-9H2,1H3.
What are the key properties of 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine?
3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine has a molecular weight of 320.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxyphthalic acid;5-methylbenzene-1,3-diamine is sourced from PubChem (CID 135187783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).