N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide

C22H13ClN2O6 — CID 4560277

IUPACN-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O
InChIInChI=1S/C22H13ClN2O6/c23-14-7-3-5-12-19(14)21(27)13-6-4-8-15(20(13)22(12)28)24-18(26)11-31-17-10-2-1-9-16(17)25(29)30/h1-10H,11H2,(H,24,26)
InChIKeyIVQGMKRCPNABOU-UHFFFAOYSA-N
MW436.81 g/mol
LogP4.04
Rot. Bonds5

About N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide

N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 4560277) has the molecular formula C22H13ClN2O6 and a molecular weight of 436.81 g/mol. Its IUPAC name is N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID4560277
Molecular FormulaC22H13ClN2O6
Molecular Weight436.81 g/mol
Exact Mass436.05
IUPAC NameN-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O
InChIInChI=1S/C22H13ClN2O6/c23-14-7-3-5-12-19(14)21(27)13-6-4-8-15(20(13)22(12)28)24-18(26)11-31-17-10-2-1-9-16(17)25(29)30/h1-10H,11H2,(H,24,26)
InChIKeyIVQGMKRCPNABOU-UHFFFAOYSA-N
XLogP4.04
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.81
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 1266149
N-(2-chloro-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500579
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
N-(3-chloro-2-methylphenyl)-4-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 4931207
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
N-(2-hydroxy-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 46663706
methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 24569407
2-(2-nitrophenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130922
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
N-(2-benzoyl-4-chlorophenyl)-2-(2-nitrophenoxy)acetamide
CID 1182886
N-[(2-chlorophenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500531

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide (CID 4560277) is N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O.
What is the InChIKey of N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is IVQGMKRCPNABOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O6/c23-14-7-3-5-12-19(14)21(27)13-6-4-8-15(20(13)22(12)28)24-18(26)11-31-17-10-2-1-9-16(17)25(29)30/h1-10H,11H2,(H,24,26).
What are the key properties of N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide?
N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 436.81 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-9,10-dioxoanthracen-1-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 4560277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).