1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione

C19H17NO5 — CID 163555904

IUPAC1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2cc3c(cc2N=O)OCCO3)c1
InChIInChI=1S/C19H17NO5/c1-12-3-2-4-13(9-12)16(21)5-6-17(22)14-10-18-19(11-15(14)20-23)25-8-7-24-18/h2-4,9-11H,5-8H2,1H3
InChIKeyFNAGDKSNUGMCDX-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.01
Rot. Bonds6

About 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione

1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione (PubChem CID 163555904) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
PubChem CID163555904
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2cc3c(cc2N=O)OCCO3)c1
InChIInChI=1S/C19H17NO5/c1-12-3-2-4-13(9-12)16(21)5-6-17(22)14-10-18-19(11-15(14)20-23)25-8-7-24-18/h2-4,9-11H,5-8H2,1H3
InChIKeyFNAGDKSNUGMCDX-UHFFFAOYSA-N
XLogP4.01
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
CID 43340554
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 145021960
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-5-oxopentanamide
CID 110344578
1-(3-methylphenyl)butan-1-one
CID 4304992
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(3-methylphenyl)-5-oxopentanamide
CID 110344639
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
CID 43340633
3-[methyl(oxolan-3-yl)amino]-1-(3-methylphenyl)propan-1-one
CID 82744004

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
The IUPAC name of 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione (CID 163555904) is 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione is Cc1cccc(C(=O)CCC(=O)c2cc3c(cc2N=O)OCCO3)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
The InChIKey is FNAGDKSNUGMCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12-3-2-4-13(9-12)16(21)5-6-17(22)14-10-18-19(11-15(14)20-23)25-8-7-24-18/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione?
1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione has a molecular weight of 339.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione is sourced from PubChem (CID 163555904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).