1-(9,10-dioxoanthracen-2-yl)-3-phenylurea

C21H14N2O3 — CID 14250673

IUPAC1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O3/c24-19-15-8-4-5-9-16(15)20(25)18-12-14(10-11-17(18)19)23-21(26)22-13-6-2-1-3-7-13/h1-12H,(H2,22,23,26)
InChIKeyXQIOITWQSFAZHG-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.11
Rot. Bonds2

About 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea

1-(9,10-dioxoanthracen-2-yl)-3-phenylurea (PubChem CID 14250673) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
PubChem CID14250673
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O3/c24-19-15-8-4-5-9-16(15)20(25)18-12-14(10-11-17(18)19)23-21(26)22-13-6-2-1-3-7-13/h1-12H,(H2,22,23,26)
InChIKeyXQIOITWQSFAZHG-UHFFFAOYSA-N
XLogP4.11
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)acetamide;ethane
CID 143974024
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
CID 118133668
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415
1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259042
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259078
2,2-diphenyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 18293083
2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 84553428
1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea?
The IUPAC name of 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea (CID 14250673) is 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea?
The canonical SMILES for 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea?
The InChIKey is XQIOITWQSFAZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c24-19-15-8-4-5-9-16(15)20(25)18-12-14(10-11-17(18)19)23-21(26)22-13-6-2-1-3-7-13/h1-12H,(H2,22,23,26).
What are the key properties of 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea?
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea has a molecular weight of 342.35 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dioxoanthracen-2-yl)-3-phenylurea is sourced from PubChem (CID 14250673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).