2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide

C18H12Cl2N2O4 — CID 14220963

IUPAC2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
SMILESO=C(CCl)Nc1ccc(NC(=O)CCl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12Cl2N2O4/c19-7-13(23)21-11-5-6-12(22-14(24)8-20)16-15(11)17(25)9-3-1-2-4-10(9)18(16)26/h1-6H,7-8H2,(H,21,23)(H,22,24)
InChIKeyBGEARAGICAFKJV-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide

2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide (PubChem CID 14220963) has the molecular formula C18H12Cl2N2O4 and a molecular weight of 391.21 g/mol. Its IUPAC name is 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
PubChem CID14220963
Molecular FormulaC18H12Cl2N2O4
Molecular Weight391.21 g/mol
Exact Mass390.02
IUPAC Name2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
SMILESO=C(CCl)Nc1ccc(NC(=O)CCl)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12Cl2N2O4/c19-7-13(23)21-11-5-6-12(22-14(24)8-20)16-15(11)17(25)9-3-1-2-4-10(9)18(16)26/h1-6H,7-8H2,(H,21,23)(H,22,24)
InChIKeyBGEARAGICAFKJV-UHFFFAOYSA-N
XLogP2.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(9,10-dioxo-4-phenoxyanthracen-1-yl)acetamide
CID 13110151
4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide
CID 53374097
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide
CID 53374197
N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
CID 89062106
2-chloro-N-(2-phenylphenyl)acetamide
CID 1129350
2-(2,5-dihydroxyphenyl)-N-[4-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 154128556
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide
CID 70882631
2-chloro-N-[2-(4-phenylphenyl)phenyl]acetamide
CID 175267400
N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 70882669
2-chloro-N-[8-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide;2-[ethyl(methyl)amino]-N-[8-[[2-[ethyl(methyl)amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 159623112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide?
The IUPAC name of 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide (CID 14220963) is 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide is O=C(CCl)Nc1ccc(NC(=O)CCl)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide?
The InChIKey is BGEARAGICAFKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4/c19-7-13(23)21-11-5-6-12(22-14(24)8-20)16-15(11)17(25)9-3-1-2-4-10(9)18(16)26/h1-6H,7-8H2,(H,21,23)(H,22,24).
What are the key properties of 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide?
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide has a molecular weight of 391.21 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide is sourced from PubChem (CID 14220963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).