2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione

C18H14ClNO2 — CID 155625915

IUPAC2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione
SMILESCc1cc(C)c(NC2=CC(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H14ClNO2/c1-10-7-11(2)17(14(19)8-10)20-15-9-16(21)12-5-3-4-6-13(12)18(15)22/h3-9,20H,1-2H3
InChIKeyXGXMVMMDDQDSJP-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.33
Rot. Bonds2

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

2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione (PubChem CID 155625915) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione
PubChem CID155625915
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione
SMILESCc1cc(C)c(NC2=CC(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H14ClNO2/c1-10-7-11(2)17(14(19)8-10)20-15-9-16(21)12-5-3-4-6-13(12)18(15)22/h3-9,20H,1-2H3
InChIKeyXGXMVMMDDQDSJP-UHFFFAOYSA-N
XLogP4.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylanilino)naphthalene-1,4-dione
CID 10515679
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836
2-(4-methylsulfanylanilino)naphthalene-1,4-dione
CID 138969808
N-(2-chloro-4,6-dimethylphenyl)pyridine-2-carboxamide
CID 19224279
2-chloronaphthalene-1,4-dione
CID 12503870
2-methylnaphthalene-1,4-dione
CID 102070817
3-[(1,4-dioxonaphthalen-2-yl)amino]benzonitrile
CID 10564229
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596980
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
N-[4-(2-chloro-4,6-dimethylanilino)phenyl]propane-1-sulfonamide
CID 112987192
2-(4-butylanilino)naphthalene-1,4-dione
CID 10566503

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione (CID 155625915) is 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione is Cc1cc(C)c(NC2=CC(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione?
The InChIKey is XGXMVMMDDQDSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-10-7-11(2)17(14(19)8-10)20-15-9-16(21)12-5-3-4-6-13(12)18(15)22/h3-9,20H,1-2H3.
What are the key properties of 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione?
2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione has a molecular weight of 311.77 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 155625915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).