N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide

C24H17ClN2O4 — CID 53374197

IUPACN-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1c(NC(=O)CCl)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17ClN2O4/c1-13-6-2-3-7-14(13)24(31)27-21-18(26-19(28)12-25)11-10-17-20(21)23(30)16-9-5-4-8-15(16)22(17)29/h2-11H,12H2,1H3,(H,26,28)(H,27,31)
InChIKeyIIRKKRQNCMYTLL-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.20
Rot. Bonds4

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

N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide (PubChem CID 53374197) has the molecular formula C24H17ClN2O4 and a molecular weight of 432.86 g/mol. Its IUPAC name is N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide
PubChem CID53374197
Molecular FormulaC24H17ClN2O4
Molecular Weight432.86 g/mol
Exact Mass432.09
IUPAC NameN-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1c(NC(=O)CCl)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17ClN2O4/c1-13-6-2-3-7-14(13)24(31)27-21-18(26-19(28)12-25)11-10-17-20(21)23(30)16-9-5-4-8-15(16)22(17)29/h2-11H,12H2,1H3,(H,26,28)(H,27,31)
InChIKeyIIRKKRQNCMYTLL-UHFFFAOYSA-N
XLogP4.20
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.20
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

4-chloro-N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]butanamide
CID 53374097
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
CID 2749322
N-(2,6-dimethylphenyl)-9-oxofluorene-1-carboxamide
CID 11558929
2-methyl-N-(2-methyl-9,10-dioxoanthracen-1-yl)propanamide
CID 2752532
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19298845
1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
N-(9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-1-carboxamide
CID 3343697
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 19298827
2-chloro-N-(9,10-dioxo-4-phenoxyanthracen-1-yl)acetamide
CID 13110151
N'-(2,6-dimethylphenyl)-N-(9,10-dioxoanthracen-1-yl)oxamide
CID 13439298
N-(9,10-dioxoanthracen-1-yl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131839

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide?
The IUPAC name of N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide (CID 53374197) is N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide?
The canonical SMILES for N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1c(NC(=O)CCl)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide?
The InChIKey is IIRKKRQNCMYTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O4/c1-13-6-2-3-7-14(13)24(31)27-21-18(26-19(28)12-25)11-10-17-20(21)23(30)16-9-5-4-8-15(16)22(17)29/h2-11H,12H2,1H3,(H,26,28)(H,27,31).
What are the key properties of N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide?
N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide has a molecular weight of 432.86 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]-2-methylbenzamide is sourced from PubChem (CID 53374197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).