methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate

C14H19NO4 — CID 18383983

IUPACmethyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1ccccc1C(C)C
InChIInChI=1S/C14H19NO4/c1-10(2)12-6-4-5-7-13(12)11(9-15(17)18)8-14(16)19-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYGLNISCHZQUMDH-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.73
Rot. Bonds6

About methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate

methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate (PubChem CID 18383983) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
PubChem CID18383983
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])c1ccccc1C(C)C
InChIInChI=1S/C14H19NO4/c1-10(2)12-6-4-5-7-13(12)11(9-15(17)18)8-14(16)19-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyYGLNISCHZQUMDH-UHFFFAOYSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
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methyl 3-(1-methylbenzimidazol-2-yl)-4-nitrobutanoate
CID 133065138
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
methyl 3-(2,6-dimethyl-3-nitrophenyl)-4-nitrobutanoate
CID 118276902
2,2-dimethyl-N-[2-nitro-1-(2-propan-2-ylphenyl)ethyl]propanamide
CID 172503558
methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 135070767
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate?
The IUPAC name of methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate (CID 18383983) is methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate.
What is the SMILES notation for methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate?
The canonical SMILES for methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate is COC(=O)CC(C[N+](=O)[O-])c1ccccc1C(C)C.
What is the InChIKey of methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate?
The InChIKey is YGLNISCHZQUMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(2)12-6-4-5-7-13(12)11(9-15(17)18)8-14(16)19-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate?
methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate has a molecular weight of 265.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate is sourced from PubChem (CID 18383983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).