1-(4-aminoanilino)-2-chloroanthracene-9,10-dione

C20H13ClN2O2 — CID 140996903

IUPAC1-(4-aminoanilino)-2-chloroanthracene-9,10-dione
SMILESNc1ccc(Nc2c(Cl)ccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H13ClN2O2/c21-16-10-9-15-17(18(16)23-12-7-5-11(22)6-8-12)20(25)14-4-2-1-3-13(14)19(15)24/h1-10,23H,22H2
InChIKeyZJHAYVNMDVNNKY-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.44
Rot. Bonds2

About 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione

1-(4-aminoanilino)-2-chloroanthracene-9,10-dione (PubChem CID 140996903) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-aminoanilino)-2-chloroanthracene-9,10-dione
PubChem CID140996903
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC Name1-(4-aminoanilino)-2-chloroanthracene-9,10-dione
SMILESNc1ccc(Nc2c(Cl)ccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H13ClN2O2/c21-16-10-9-15-17(18(16)23-12-7-5-11(22)6-8-12)20(25)14-4-2-1-3-13(14)19(15)24/h1-10,23H,22H2
InChIKeyZJHAYVNMDVNNKY-UHFFFAOYSA-N
XLogP4.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
CID 140996904
CID 157497888
CID 157497888
1-anilino-9,10-dioxoanthracene-2-sulfonic acid
CID 20523512
6-amino-11-anilinotetracene-5,12-dione
CID 15531332
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
CID 158261979
CID 158261979
1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione
CID 21489849
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
2-amino-1,3-dichloroanthracene-9,10-dione
CID 626024
1-amino-2-sulfanylanthracene-9,10-dione
CID 2749871
2-chloro-1-methylfluoren-9-one
CID 132580137
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione?
The IUPAC name of 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione (CID 140996903) is 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione.
What is the SMILES notation for 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione?
The canonical SMILES for 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione is Nc1ccc(Nc2c(Cl)ccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione?
The InChIKey is ZJHAYVNMDVNNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c21-16-10-9-15-17(18(16)23-12-7-5-11(22)6-8-12)20(25)14-4-2-1-3-13(14)19(15)24/h1-10,23H,22H2.
What are the key properties of 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione?
1-(4-aminoanilino)-2-chloroanthracene-9,10-dione has a molecular weight of 348.79 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminoanilino)-2-chloroanthracene-9,10-dione is sourced from PubChem (CID 140996903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).