methyl 2-(3-nitrophenyl)pent-4-ynoate

C12H11NO4 — CID 10059859

IUPACmethyl 2-(3-nitrophenyl)pent-4-ynoate
SMILESC#CCC(C(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO4/c1-3-5-11(12(14)17-2)9-6-4-7-10(8-9)13(15)16/h1,4,6-8,11H,5H2,2H3
InChIKeyUQWWCUIXZLLKKV-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-(3-nitrophenyl)pent-4-ynoate

methyl 2-(3-nitrophenyl)pent-4-ynoate (PubChem CID 10059859) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 2-(3-nitrophenyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-(3-nitrophenyl)pent-4-ynoate
PubChem CID10059859
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 2-(3-nitrophenyl)pent-4-ynoate
SMILESC#CCC(C(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO4/c1-3-5-11(12(14)17-2)9-6-4-7-10(8-9)13(15)16/h1,4,6-8,11H,5H2,2H3
InChIKeyUQWWCUIXZLLKKV-UHFFFAOYSA-N
XLogP1.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.87
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

methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
2-(3-nitrophenyl)pentanamide
CID 142403572
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrophenyl)pent-4-ynoate?
The IUPAC name of methyl 2-(3-nitrophenyl)pent-4-ynoate (CID 10059859) is methyl 2-(3-nitrophenyl)pent-4-ynoate.
What is the SMILES notation for methyl 2-(3-nitrophenyl)pent-4-ynoate?
The canonical SMILES for methyl 2-(3-nitrophenyl)pent-4-ynoate is C#CCC(C(=O)OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-nitrophenyl)pent-4-ynoate?
The InChIKey is UQWWCUIXZLLKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-3-5-11(12(14)17-2)9-6-4-7-10(8-9)13(15)16/h1,4,6-8,11H,5H2,2H3.
What are the key properties of methyl 2-(3-nitrophenyl)pent-4-ynoate?
methyl 2-(3-nitrophenyl)pent-4-ynoate has a molecular weight of 233.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrophenyl)pent-4-ynoate is sourced from PubChem (CID 10059859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).