ethyl 3-(3-nitrophenyl)prop-2-ynoate

C11H9NO4 — CID 13281361

IUPACethyl 3-(3-nitrophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8H,2H2,1H3
InChIKeyBDBUSSJVLJJIDV-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.51
Rot. Bonds2

About ethyl 3-(3-nitrophenyl)prop-2-ynoate

ethyl 3-(3-nitrophenyl)prop-2-ynoate (PubChem CID 13281361) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is ethyl 3-(3-nitrophenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(3-nitrophenyl)prop-2-ynoate
PubChem CID13281361
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Nameethyl 3-(3-nitrophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8H,2H2,1H3
InChIKeyBDBUSSJVLJJIDV-UHFFFAOYSA-N
XLogP1.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-nitrophenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(3-nitrophenyl)prop-2-ynoate (CID 13281361) is ethyl 3-(3-nitrophenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(3-nitrophenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(3-nitrophenyl)prop-2-ynoate is CCOC(=O)C#Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-nitrophenyl)prop-2-ynoate?
The InChIKey is BDBUSSJVLJJIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 3-(3-nitrophenyl)prop-2-ynoate?
ethyl 3-(3-nitrophenyl)prop-2-ynoate has a molecular weight of 219.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-nitrophenyl)prop-2-ynoate is sourced from PubChem (CID 13281361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).