3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione

C14H17NO5 — CID 71812882

IUPAC3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C14H17NO5/c1-9(16)14(10(2)17)13(8-15(18)19)11-4-6-12(20-3)7-5-11/h4-7,13-14H,8H2,1-3H3/t13-/m1/s1
InChIKeyHRTJQFPRESHFBW-CYBMUJFWSA-N
MW279.29 g/mol
LogP1.85
Rot. Bonds7

About 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione

3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione (PubChem CID 71812882) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
PubChem CID71812882
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
SMILESCOc1ccc([C@@H](C[N+](=O)[O-])C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C14H17NO5/c1-9(16)14(10(2)17)13(8-15(18)19)11-4-6-12(20-3)7-5-11/h4-7,13-14H,8H2,1-3H3/t13-/m1/s1
InChIKeyHRTJQFPRESHFBW-CYBMUJFWSA-N
XLogP1.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
dimethyl 2-[1-[4-(difluoromethoxy)phenyl]-2-nitroethyl]propanedioate
CID 126669101
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione?
The IUPAC name of 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione (CID 71812882) is 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione?
The canonical SMILES for 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione is COc1ccc([C@@H](C[N+](=O)[O-])C(C(C)=O)C(C)=O)cc1.
What is the InChIKey of 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione?
The InChIKey is HRTJQFPRESHFBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(16)14(10(2)17)13(8-15(18)19)11-4-6-12(20-3)7-5-11/h4-7,13-14H,8H2,1-3H3/t13-/m1/s1.
What are the key properties of 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione?
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione has a molecular weight of 279.29 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione is sourced from PubChem (CID 71812882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).