5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione

C16H9Cl2NO2 — CID 142635559

IUPAC5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione
SMILESNc1cccc2c1C(=O)C=C(c1cc(Cl)cc(Cl)c1)C2=O
InChIInChI=1S/C16H9Cl2NO2/c17-9-4-8(5-10(18)6-9)12-7-14(20)15-11(16(12)21)2-1-3-13(15)19/h1-7H,19H2
InChIKeyHAIUTSHBWJWLHB-UHFFFAOYSA-N
MW318.16 g/mol
LogP4.04
Rot. Bonds1

About 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione

5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione (PubChem CID 142635559) has the molecular formula C16H9Cl2NO2 and a molecular weight of 318.16 g/mol. Its IUPAC name is 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione
PubChem CID142635559
Molecular FormulaC16H9Cl2NO2
Molecular Weight318.16 g/mol
Exact Mass317.00
IUPAC Name5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione
SMILESNc1cccc2c1C(=O)C=C(c1cc(Cl)cc(Cl)c1)C2=O
InChIInChI=1S/C16H9Cl2NO2/c17-9-4-8(5-10(18)6-9)12-7-14(20)15-11(16(12)21)2-1-3-13(15)19/h1-7H,19H2
InChIKeyHAIUTSHBWJWLHB-UHFFFAOYSA-N
XLogP4.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
CID 164609710
1-amino-5-phenylanthracene-9,10-dione
CID 154123056
2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione
CID 142635586
5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
CID 164618238
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione
CID 22759183
2-(3,5-difluorophenyl)naphthalene-1,4-dione
CID 135012778
3-chloro-5-(2,6-diaminophenyl)benzenethiol
CID 91462474
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
7-amino-3λ3-iodabicyclo[4.4.0]deca-1(6),3,7,9-tetraene-2,5-dione
CID 89044421
2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione
CID 90646353

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione?
The IUPAC name of 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione (CID 142635559) is 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione?
The canonical SMILES for 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione is Nc1cccc2c1C(=O)C=C(c1cc(Cl)cc(Cl)c1)C2=O.
What is the InChIKey of 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione?
The InChIKey is HAIUTSHBWJWLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2/c17-9-4-8(5-10(18)6-9)12-7-14(20)15-11(16(12)21)2-1-3-13(15)19/h1-7H,19H2.
What are the key properties of 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione?
5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione has a molecular weight of 318.16 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 142635559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).