dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate

C18H25NO6 — CID 102374568

IUPACdipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C18H25NO6/c1-11(2)24-17(20)16(18(21)25-12(3)4)15(13(5)19(22)23)14-9-7-6-8-10-14/h6-13,15-16H,1-5H3
InChIKeyFWVDRVMVAUGKAN-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.95
Rot. Bonds8

About dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate

dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate (PubChem CID 102374568) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
PubChem CID102374568
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namedipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C18H25NO6/c1-11(2)24-17(20)16(18(21)25-12(3)4)15(13(5)19(22)23)14-9-7-6-8-10-14/h6-13,15-16H,1-5H3
InChIKeyFWVDRVMVAUGKAN-UHFFFAOYSA-N
XLogP2.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 40532087
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
CID 175062353
propan-2-yl 4-hydroxy-2-phenylbutanoate
CID 145423942
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
propan-2-yl 2-phenylheptanoate
CID 11075819
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate (CID 102374568) is dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)C(c1ccccc1)C(C)[N+](=O)[O-].
What is the InChIKey of dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate?
The InChIKey is FWVDRVMVAUGKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-11(2)24-17(20)16(18(21)25-12(3)4)15(13(5)19(22)23)14-9-7-6-8-10-14/h6-13,15-16H,1-5H3.
What are the key properties of dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate?
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate has a molecular weight of 351.40 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate is sourced from PubChem (CID 102374568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).