N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide

C21H12Cl2N2O3 — CID 163650407

IUPACN-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide
SMILESNc1ccc(NC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C21H12Cl2N2O3/c22-11-3-1-10(2-4-11)21(28)25-16-8-7-15(24)17-18(16)19(26)13-6-5-12(23)9-14(13)20(17)27/h1-9H,24H2,(H,25,28)
InChIKeyILTXWEVLFUQGDS-UHFFFAOYSA-N
MW411.24 g/mol
LogP4.60
Rot. Bonds2

About N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide

N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide (PubChem CID 163650407) has the molecular formula C21H12Cl2N2O3 and a molecular weight of 411.24 g/mol. Its IUPAC name is N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide.

Molecular Properties

Compound NameN-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide
PubChem CID163650407
Molecular FormulaC21H12Cl2N2O3
Molecular Weight411.24 g/mol
Exact Mass410.02
IUPAC NameN-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide
SMILESNc1ccc(NC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C21H12Cl2N2O3/c22-11-3-1-10(2-4-11)21(28)25-16-8-7-15(24)17-18(16)19(26)13-6-5-12(23)9-14(13)20(17)27/h1-9H,24H2,(H,25,28)
InChIKeyILTXWEVLFUQGDS-UHFFFAOYSA-N
XLogP4.60
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-chlorophenyl)-4-chlorobenzamide
CID 16771665
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
CID 102093473
N-(2-amino-5-chlorophenyl)-4-hydroxybenzamide
CID 18070438
N-(2-amino-4-chlorophenyl)-4-tert-butylbenzamide
CID 16777469
2-[(4-aminobenzoyl)amino]-5-chlorobenzoic acid
CID 61158573
N-(4-amino-2-hydroxyphenyl)-4-chlorobenzamide
CID 3264738
N-(4-chlorophenyl)-9-oxofluorene-2-carboxamide
CID 42064363
3-amino-4-chloro-N-(2,4-dichlorophenyl)benzamide
CID 20551991
N-(4-amino-2,5-dimethylphenyl)-4-chlorobenzamide
CID 103144495
N-(6-benzamido-1,5-dichloro-9,10-dioxoanthracen-2-yl)benzamide
CID 10962330
N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide
CID 163695918
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide?
The IUPAC name of N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide (CID 163650407) is N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide.
What is the SMILES notation for N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide?
The canonical SMILES for N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide is Nc1ccc(NC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1cc(Cl)ccc1C2=O.
What is the InChIKey of N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide?
The InChIKey is ILTXWEVLFUQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3/c22-11-3-1-10(2-4-11)21(28)25-16-8-7-15(24)17-18(16)19(26)13-6-5-12(23)9-14(13)20(17)27/h1-9H,24H2,(H,25,28).
What are the key properties of N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide?
N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide has a molecular weight of 411.24 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide is sourced from PubChem (CID 163650407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).