2-chloro-3-(3-methylanilino)naphthalene-1,4-dione

C17H12ClNO2 — CID 2817459

IUPAC2-chloro-3-(3-methylanilino)naphthalene-1,4-dione
SMILESCc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H12ClNO2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,1H3
InChIKeyAWIDGFZLQOKIHU-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.94
Rot. Bonds2

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

2-chloro-3-(3-methylanilino)naphthalene-1,4-dione (PubChem CID 2817459) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(3-methylanilino)naphthalene-1,4-dione
PubChem CID2817459
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name2-chloro-3-(3-methylanilino)naphthalene-1,4-dione
SMILESCc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H12ClNO2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,1H3
InChIKeyAWIDGFZLQOKIHU-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.94
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'}

Analyze 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenylamino-1,4-naphthoquinone
CID 81124
2-Anilino-3-chloro-1,4-naphthoquinone
CID 14161
Q182 4-Anilino-1,2-naphthoquinone
CID 344131
4-(4-Toluidino)-1,2-naphthalenedione
CID 272567
Benzoic acid, 3-((3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)amino)-
CID 470958
2-[(4-Acetylphenyl)amino]-3-chloro-1,4-naphthalenedione
CID 781109
2-Amino-3-(m-tolylamino)naphthalene-1,4-dione
CID 11976150
DHOD Inhibitor, 1
CID 5741460
4-[(2,4-Dimethylphenyl)amino]naphthalene-1,2-dione
CID 272555
2-Chloro-3-[4-(dimethylamino)anilino]naphthalene-1,4-dione
CID 260557
2-(4-Methylanilino)naphthalene-1,4-dione
CID 279009
2-((4-Chlorophenyl)amino)naphthalene-1,4-dione
CID 279010

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione (CID 2817459) is 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione is Cc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione?
The InChIKey is AWIDGFZLQOKIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,1H3.
What are the key properties of 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione?
2-chloro-3-(3-methylanilino)naphthalene-1,4-dione has a molecular weight of 297.74 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 2817459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).