ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate

C13H13NO4 — CID 170471708

IUPACethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H13NO4/c1-3-18-13(15)6-4-5-11-7-8-12(14(16)17)9-10(11)2/h7-9H,3,6H2,1-2H3
InChIKeyUFMCGTJZRQQMMI-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.21
Rot. Bonds3

About ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate

ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate (PubChem CID 170471708) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
PubChem CID170471708
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H13NO4/c1-3-18-13(15)6-4-5-11-7-8-12(14(16)17)9-10(11)2/h7-9H,3,6H2,1-2H3
InChIKeyUFMCGTJZRQQMMI-UHFFFAOYSA-N
XLogP2.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
ethyl 4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynoate
CID 170471861
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate (CID 170471708) is ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate?
The InChIKey is UFMCGTJZRQQMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(15)6-4-5-11-7-8-12(14(16)17)9-10(11)2/h7-9H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate?
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate has a molecular weight of 247.25 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170471708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).