carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one

C12H11NO7 — CID 159477919

IUPACcarbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
SMILESCc1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1.O=C=O
InChIInChI=1S/C11H11NO5.CO2/c1-7-2-3-9(8(6-7)12(14)15)17-10-4-5-16-11(10)13;2-1-3/h2-3,6,10H,4-5H2,1H3;/t10-;/m0./s1
InChIKeyLWPWMNIZTPGEPQ-PPHPATTJSA-N
MW281.22 g/mol
LogP1.01
Rot. Bonds3

About carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one

carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one (PubChem CID 159477919) has the molecular formula C12H11NO7 and a molecular weight of 281.22 g/mol. Its IUPAC name is carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one.

Molecular Properties

Compound Namecarbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
PubChem CID159477919
Molecular FormulaC12H11NO7
Molecular Weight281.22 g/mol
Exact Mass281.05
IUPAC Namecarbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
SMILESCc1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1.O=C=O
InChIInChI=1S/C11H11NO5.CO2/c1-7-2-3-9(8(6-7)12(14)15)17-10-4-5-16-11(10)13;2-1-3/h2-3,6,10H,4-5H2,1H3;/t10-;/m0./s1
InChIKeyLWPWMNIZTPGEPQ-PPHPATTJSA-N
XLogP1.01
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 8538618
ethane;3-(2-nitrophenoxy)oxolan-2-one
CID 91158220
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
3-[2-(1-hydroxyethyl)-4-nitrophenoxy]oxolan-2-one
CID 116541994
3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one
CID 55246108
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
3-(3-methylphenoxy)oxolan-2-one
CID 71360233
3-[4-nitro-2-(propylaminomethyl)phenoxy]oxolan-2-one
CID 60888256
3-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]oxolan-2-one
CID 104890789
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
5-fluoro-2-(2-oxooxolan-3-yl)oxybenzaldehyde
CID 107697808

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
The IUPAC name of carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one (CID 159477919) is carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one.
What is the SMILES notation for carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
The canonical SMILES for carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one is Cc1ccc(O[C@H]2CCOC2=O)c([N+](=O)[O-])c1.O=C=O.
What is the InChIKey of carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
The InChIKey is LWPWMNIZTPGEPQ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H11NO5.CO2/c1-7-2-3-9(8(6-7)12(14)15)17-10-4-5-16-11(10)13;2-1-3/h2-3,6,10H,4-5H2,1H3;/t10-;/m0./s1.
What are the key properties of carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one?
carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one has a molecular weight of 281.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one is sourced from PubChem (CID 159477919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).