formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate

C14H19NO7 — CID 144920659

IUPACformic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate
SMILESCCC(=O)OC(Oc1ccc([N+](=O)[O-])cc1)C(C)C.O=CO
InChIInChI=1S/C13H17NO5.CH2O2/c1-4-12(15)19-13(9(2)3)18-11-7-5-10(6-8-11)14(16)17;2-1-3/h5-9,13H,4H2,1-3H3;1H,(H,2,3)
InChIKeyGWUUCGHESVBJJW-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.61
Rot. Bonds6

About formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate

formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate (PubChem CID 144920659) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate.

Molecular Properties

Compound Nameformic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate
PubChem CID144920659
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Nameformic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate
SMILESCCC(=O)OC(Oc1ccc([N+](=O)[O-])cc1)C(C)C.O=CO
InChIInChI=1S/C13H17NO5.CH2O2/c1-4-12(15)19-13(9(2)3)18-11-7-5-10(6-8-11)14(16)17;2-1-3/h5-9,13H,4H2,1-3H3;1H,(H,2,3)
InChIKeyGWUUCGHESVBJJW-UHFFFAOYSA-N
XLogP2.61
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
bis(ethenyl)-[1-(4-nitrophenoxy)ethyl]silane
CID 154117111
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
1-hex-1-en-3-yloxy-4-nitrobenzene
CID 58105900
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389

Frequently Asked Questions

What is the IUPAC name of formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate?
The IUPAC name of formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate (CID 144920659) is formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate.
What is the SMILES notation for formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate?
The canonical SMILES for formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate is CCC(=O)OC(Oc1ccc([N+](=O)[O-])cc1)C(C)C.O=CO.
What is the InChIKey of formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate?
The InChIKey is GWUUCGHESVBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5.CH2O2/c1-4-12(15)19-13(9(2)3)18-11-7-5-10(6-8-11)14(16)17;2-1-3/h5-9,13H,4H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate?
formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate has a molecular weight of 313.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[2-methyl-1-(4-nitrophenoxy)propyl] propanoate is sourced from PubChem (CID 144920659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).