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

C10H7NO4 — CID 11063568

IUPACmethyl 3-(3-nitrophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7NO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-4,7H,1H3
InChIKeyNYTZNCKDIZOGTR-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.12
Rot. Bonds1

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

methyl 3-(3-nitrophenyl)prop-2-ynoate (PubChem CID 11063568) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl 3-(3-nitrophenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-nitrophenyl)prop-2-ynoate
PubChem CID11063568
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Namemethyl 3-(3-nitrophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H7NO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-4,7H,1H3
InChIKeyNYTZNCKDIZOGTR-UHFFFAOYSA-N
XLogP1.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.12
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 methyl 3-(3-nitrophenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-nitrophenyl)prop-2-ynoate (CID 11063568) is methyl 3-(3-nitrophenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-nitrophenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-nitrophenyl)prop-2-ynoate is COC(=O)C#Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-nitrophenyl)prop-2-ynoate?
The InChIKey is NYTZNCKDIZOGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-4,7H,1H3.
What are the key properties of methyl 3-(3-nitrophenyl)prop-2-ynoate?
methyl 3-(3-nitrophenyl)prop-2-ynoate has a molecular weight of 205.17 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-nitrophenyl)prop-2-ynoate is sourced from PubChem (CID 11063568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).