N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide

C16H10ClIN2O3 — CID 89421449

IUPACN-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide
SMILESCC(=O)N(Cl)c1c(I)cc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10ClIN2O3/c1-7(21)20(17)14-11(18)6-10-12(13(14)19)16(23)9-5-3-2-4-8(9)15(10)22/h2-6H,19H2,1H3
InChIKeyCYBXFMOVCXLWMM-UHFFFAOYSA-N
MW440.62 g/mol
LogP3.16
Rot. Bonds1

About N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide

N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide (PubChem CID 89421449) has the molecular formula C16H10ClIN2O3 and a molecular weight of 440.62 g/mol. Its IUPAC name is N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide.

Molecular Properties

Compound NameN-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide
PubChem CID89421449
Molecular FormulaC16H10ClIN2O3
Molecular Weight440.62 g/mol
Exact Mass439.94
IUPAC NameN-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide
SMILESCC(=O)N(Cl)c1c(I)cc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10ClIN2O3/c1-7(21)20(17)14-11(18)6-10-12(13(14)19)16(23)9-5-3-2-4-8(9)15(10)22/h2-6H,19H2,1H3
InChIKeyCYBXFMOVCXLWMM-UHFFFAOYSA-N
XLogP3.16
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide?
The IUPAC name of N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide (CID 89421449) is N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide.
What is the SMILES notation for N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide?
The canonical SMILES for N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide is CC(=O)N(Cl)c1c(I)cc2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide?
The InChIKey is CYBXFMOVCXLWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClIN2O3/c1-7(21)20(17)14-11(18)6-10-12(13(14)19)16(23)9-5-3-2-4-8(9)15(10)22/h2-6H,19H2,1H3.
What are the key properties of N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide?
N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide has a molecular weight of 440.62 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-iodo-9,10-dioxoanthracen-2-yl)-N-chloroacetamide is sourced from PubChem (CID 89421449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).