(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone

C20H15NO3 — CID 102171188

IUPAC(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2c(cc1Nc1ccccc1)OCO2
InChIInChI=1S/C20H15NO3/c22-20(14-7-3-1-4-8-14)16-11-18-19(24-13-23-18)12-17(16)21-15-9-5-2-6-10-15/h1-12,21H,13H2
InChIKeyNUINOWVZIJTMCY-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.39
Rot. Bonds4

About (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone

(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone (PubChem CID 102171188) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
PubChem CID102171188
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2c(cc1Nc1ccccc1)OCO2
InChIInChI=1S/C20H15NO3/c22-20(14-7-3-1-4-8-14)16-11-18-19(24-13-23-18)12-17(16)21-15-9-5-2-6-10-15/h1-12,21H,13H2
InChIKeyNUINOWVZIJTMCY-UHFFFAOYSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
6-(3-methoxyanilino)-1,3-benzodioxole-5-carboxylic acid
CID 15645729
1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
CID 7333467
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal
CID 141321573
2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
CID 169339144
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
N-(6-cyano-1,3-benzodioxol-5-yl)benzamide
CID 175888730
1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
CID 116917301
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082

Frequently Asked Questions

What is the IUPAC name of (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone?
The IUPAC name of (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone (CID 102171188) is (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone.
What is the SMILES notation for (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone?
The canonical SMILES for (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone is O=C(c1ccccc1)c1cc2c(cc1Nc1ccccc1)OCO2.
What is the InChIKey of (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone?
The InChIKey is NUINOWVZIJTMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c22-20(14-7-3-1-4-8-14)16-11-18-19(24-13-23-18)12-17(16)21-15-9-5-2-6-10-15/h1-12,21H,13H2.
What are the key properties of (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone?
(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone has a molecular weight of 317.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone is sourced from PubChem (CID 102171188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).