3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one

C16H23N2O2P — CID 132601229

IUPAC3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one
SMILESCC(C)CP(=O)(CC(C)C)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C16H23N2O2P/c1-11(2)9-21(20,10-12(3)4)16-15(19)17-13-7-5-6-8-14(13)18-16/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)
InChIKeyDUNMOFZEOGMWKY-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.22
Rot. Bonds5

About 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one

3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one (PubChem CID 132601229) has the molecular formula C16H23N2O2P and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one
PubChem CID132601229
Molecular FormulaC16H23N2O2P
Molecular Weight306.35 g/mol
Exact Mass306.15
IUPAC Name3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one
SMILESCC(C)CP(=O)(CC(C)C)c1nc2ccccc2[nH]c1=O
InChIInChI=1S/C16H23N2O2P/c1-11(2)9-21(20,10-12(3)4)16-15(19)17-13-7-5-6-8-14(13)18-16/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)
InChIKeyDUNMOFZEOGMWKY-UHFFFAOYSA-N
XLogP3.22
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbutan-2-ylamino)-1H-quinoxalin-2-one
CID 177485359
N,N-diethyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 10444556
3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-methylpropylamino)-1H-quinolin-2-one
CID 172767226
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089
3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66135922
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
3-(4-aminobutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66229525
2-propan-2-yl-1H-benzimidazole
CID 22121
3-oxo-N-propyl-4H-quinoxaline-2-carboxamide
CID 143678915
3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430
3-(propylamino)-1H-quinoxalin-2-one
CID 167442718

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one (CID 132601229) is 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one is CC(C)CP(=O)(CC(C)C)c1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one?
The InChIKey is DUNMOFZEOGMWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O2P/c1-11(2)9-21(20,10-12(3)4)16-15(19)17-13-7-5-6-8-14(13)18-16/h5-8,11-12H,9-10H2,1-4H3,(H,17,19).
What are the key properties of 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one?
3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one has a molecular weight of 306.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one is sourced from PubChem (CID 132601229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).