methyl 3-(3-nitrophenyl)-4-oxobutanoate

C11H11NO5 — CID 102330966

IUPACmethyl 3-(3-nitrophenyl)-4-oxobutanoate
SMILESCOC(=O)CC(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-17-11(14)6-9(7-13)8-3-2-4-10(5-8)12(15)16/h2-5,7,9H,6H2,1H3
InChIKeyOBYSXZQUKFWCJK-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.44
Rot. Bonds5

About methyl 3-(3-nitrophenyl)-4-oxobutanoate

methyl 3-(3-nitrophenyl)-4-oxobutanoate (PubChem CID 102330966) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl 3-(3-nitrophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-(3-nitrophenyl)-4-oxobutanoate
PubChem CID102330966
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl 3-(3-nitrophenyl)-4-oxobutanoate
SMILESCOC(=O)CC(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-17-11(14)6-9(7-13)8-3-2-4-10(5-8)12(15)16/h2-5,7,9H,6H2,1H3
InChIKeyOBYSXZQUKFWCJK-UHFFFAOYSA-N
XLogP1.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
3-bromo-2-(3-nitrophenyl)propanal
CID 174429103
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
2-(3-nitrophenyl)pent-4-enal
CID 142892721
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
[(Z,4R)-1-methoxy-5-nitro-4-(3-nitrophenyl)-1-oxopent-2-en-2-yl] benzoate
CID 56655292
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-nitrophenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-(3-nitrophenyl)-4-oxobutanoate (CID 102330966) is methyl 3-(3-nitrophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-(3-nitrophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-(3-nitrophenyl)-4-oxobutanoate is COC(=O)CC(C=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-nitrophenyl)-4-oxobutanoate?
The InChIKey is OBYSXZQUKFWCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-11(14)6-9(7-13)8-3-2-4-10(5-8)12(15)16/h2-5,7,9H,6H2,1H3.
What are the key properties of methyl 3-(3-nitrophenyl)-4-oxobutanoate?
methyl 3-(3-nitrophenyl)-4-oxobutanoate has a molecular weight of 237.21 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-nitrophenyl)-4-oxobutanoate is sourced from PubChem (CID 102330966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).