(4-nitrophenyl) pent-4-ynoate

C11H9NO4 — CID 59471197

IUPAC(4-nitrophenyl) pent-4-ynoate
SMILESC#CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h1,5-8H,3-4H2
InChIKeyZFNKHNUIJASYIY-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.91
Rot. Bonds4

About (4-nitrophenyl) pent-4-ynoate

(4-nitrophenyl) pent-4-ynoate (PubChem CID 59471197) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is (4-nitrophenyl) pent-4-ynoate.

Molecular Properties

Compound Name(4-nitrophenyl) pent-4-ynoate
PubChem CID59471197
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name(4-nitrophenyl) pent-4-ynoate
SMILESC#CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h1,5-8H,3-4H2
InChIKeyZFNKHNUIJASYIY-UHFFFAOYSA-N
XLogP1.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.91
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
CID 174317395
CID 174317395
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
(4-nitrophenyl) (4E)-5,9-dimethyldeca-4,8-dienoate
CID 13322670
(2-nitrophenyl) pent-4-ynoate
CID 137365147

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) pent-4-ynoate?
The IUPAC name of (4-nitrophenyl) pent-4-ynoate (CID 59471197) is (4-nitrophenyl) pent-4-ynoate.
What is the SMILES notation for (4-nitrophenyl) pent-4-ynoate?
The canonical SMILES for (4-nitrophenyl) pent-4-ynoate is C#CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) pent-4-ynoate?
The InChIKey is ZFNKHNUIJASYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h1,5-8H,3-4H2.
What are the key properties of (4-nitrophenyl) pent-4-ynoate?
(4-nitrophenyl) pent-4-ynoate has a molecular weight of 219.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) pent-4-ynoate is sourced from PubChem (CID 59471197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).