2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione

C19H16ClNO2 — CID 3460836

IUPAC2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
SMILESCc1cc(C)c(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H16ClNO2/c1-10-8-11(2)16(12(3)9-10)21-17-15(20)18(22)13-6-4-5-7-14(13)19(17)23/h4-9,21H,1-3H3
InChIKeyZIRZHLIONIJTPB-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.55
Rot. Bonds2

About 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione

2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione (PubChem CID 3460836) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
PubChem CID3460836
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
SMILESCc1cc(C)c(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H16ClNO2/c1-10-8-11(2)16(12(3)9-10)21-17-15(20)18(22)13-6-4-5-7-14(13)19(17)23/h4-9,21H,1-3H3
InChIKeyZIRZHLIONIJTPB-UHFFFAOYSA-N
XLogP4.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione (CID 3460836) is 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione is Cc1cc(C)c(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione?
The InChIKey is ZIRZHLIONIJTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-10-8-11(2)16(12(3)9-10)21-17-15(20)18(22)13-6-4-5-7-14(13)19(17)23/h4-9,21H,1-3H3.
What are the key properties of 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione?
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione has a molecular weight of 325.80 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 3460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).