methyl 5-(2-nitrophenyl)-5-oxopentanoate

C12H13NO5 — CID 67958165

IUPACmethyl 5-(2-nitrophenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-18-12(15)8-4-7-11(14)9-5-2-3-6-10(9)13(16)17/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUXINSCDREOOHHG-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.12
Rot. Bonds6

About methyl 5-(2-nitrophenyl)-5-oxopentanoate

methyl 5-(2-nitrophenyl)-5-oxopentanoate (PubChem CID 67958165) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 5-(2-nitrophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-nitrophenyl)-5-oxopentanoate
PubChem CID67958165
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 5-(2-nitrophenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-18-12(15)8-4-7-11(14)9-5-2-3-6-10(9)13(16)17/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUXINSCDREOOHHG-UHFFFAOYSA-N
XLogP2.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
CID 119085797
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
CID 66840017
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
methyl 2-(2-nitrophenyl)acetate
CID 520464
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-nitrophenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(2-nitrophenyl)-5-oxopentanoate (CID 67958165) is methyl 5-(2-nitrophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(2-nitrophenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(2-nitrophenyl)-5-oxopentanoate is COC(=O)CCCC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(2-nitrophenyl)-5-oxopentanoate?
The InChIKey is UXINSCDREOOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-12(15)8-4-7-11(14)9-5-2-3-6-10(9)13(16)17/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 5-(2-nitrophenyl)-5-oxopentanoate?
methyl 5-(2-nitrophenyl)-5-oxopentanoate has a molecular weight of 251.24 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-nitrophenyl)-5-oxopentanoate is sourced from PubChem (CID 67958165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).