ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate

C14H17NO5 — CID 142730406

IUPACethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cccc(C)c1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)12(10(3)16)8-11-7-5-6-9(2)13(11)15(18)19/h5-7,12H,4,8H2,1-3H3
InChIKeyIGBQZOJCGPPSDL-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.21
Rot. Bonds6

About ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate

ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate (PubChem CID 142730406) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
PubChem CID142730406
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cccc(C)c1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)12(10(3)16)8-11-7-5-6-9(2)13(11)15(18)19/h5-7,12H,4,8H2,1-3H3
InChIKeyIGBQZOJCGPPSDL-UHFFFAOYSA-N
XLogP2.21
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.21
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

(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate
CID 144913014
(3-methyl-2-nitrophenyl)methylhydrazine
CID 53402772
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
4-O-(2-methylhexan-3-yl) 1-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91720942
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
CID 171238134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate (CID 142730406) is ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1cccc(C)c1[N+](=O)[O-])C(C)=O.
What is the InChIKey of ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate?
The InChIKey is IGBQZOJCGPPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-20-14(17)12(10(3)16)8-11-7-5-6-9(2)13(11)15(18)19/h5-7,12H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate?
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate has a molecular weight of 279.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 142730406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).