N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H15NO5 — CID 2892787

IUPACN-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H15NO5/c25-21-15-3-1-2-4-16(15)22(26)18-12-14(6-7-17(18)21)24-23(27)13-5-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,24,27)
InChIKeyYHKRNHMTMSEAHK-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.49
Rot. Bonds2

About N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2892787) has the molecular formula C23H15NO5 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2892787
Molecular FormulaC23H15NO5
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H15NO5/c25-21-15-3-1-2-4-16(15)22(26)18-12-14(6-7-17(18)21)24-23(27)13-5-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,24,27)
InChIKeyYHKRNHMTMSEAHK-UHFFFAOYSA-N
XLogP3.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4071661
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122585498
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 4826631

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2892787) is N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YHKRNHMTMSEAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5/c25-21-15-3-1-2-4-16(15)22(26)18-12-14(6-7-17(18)21)24-23(27)13-5-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,24,27).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2892787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).