1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one

C21H17NO3 — CID 166725593

IUPAC1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one
SMILESCc1ccc(Nc2ccc(O)c3c2C(O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H17NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,20,22-24H,1H3
InChIKeyZTBYIFAGJQQADW-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.07
Rot. Bonds2

About 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one

1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one (PubChem CID 166725593) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one.

Molecular Properties

Compound Name1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one
PubChem CID166725593
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one
SMILESCc1ccc(Nc2ccc(O)c3c2C(O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H17NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,20,22-24H,1H3
InChIKeyZTBYIFAGJQQADW-UHFFFAOYSA-N
XLogP4.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one?
The IUPAC name of 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one (CID 166725593) is 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one.
What is the SMILES notation for 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one?
The canonical SMILES for 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one is Cc1ccc(Nc2ccc(O)c3c2C(O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one?
The InChIKey is ZTBYIFAGJQQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,20,22-24H,1H3.
What are the key properties of 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one?
1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one has a molecular weight of 331.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one is sourced from PubChem (CID 166725593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).