benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione

C12H15N3O2 — CID 175430983

IUPACbenzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)NC1=O.Nc1ccc(N)cc1
InChIInChI=1S/C6H8N2.C6H7NO2/c7-5-1-2-6(8)4-3-5;1-3-4(2)6(9)7-5(3)8/h1-4H,7-8H2;1-2H3,(H,7,8,9)
InChIKeyWWPGGIRYQPCLJQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.83
Rot. Bonds

About benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione

benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione (PubChem CID 175430983) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Namebenzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione
PubChem CID175430983
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namebenzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)NC1=O.Nc1ccc(N)cc1
InChIInChI=1S/C6H8N2.C6H7NO2/c7-5-1-2-6(8)4-3-5;1-3-4(2)6(9)7-5(3)8/h1-4H,7-8H2;1-2H3,(H,7,8,9)
InChIKeyWWPGGIRYQPCLJQ-UHFFFAOYSA-N
XLogP0.83
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione (CID 175430983) is benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)NC1=O.Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione?
The InChIKey is WWPGGIRYQPCLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C6H7NO2/c7-5-1-2-6(8)4-3-5;1-3-4(2)6(9)7-5(3)8/h1-4H,7-8H2;1-2H3,(H,7,8,9).
What are the key properties of benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione?
benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione has a molecular weight of 233.27 g/mol, XLogP of 0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 175430983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).