3-(4-nitrophenyl)propanoate

C9H8NO4- — CID 6923582

IUPAC3-(4-nitrophenyl)propanoate
SMILESO=C([O-])CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)/p-1
InChIKeyVZOPVJNBOQOLPN-UHFFFAOYSA-M
MW194.17 g/mol
LogP0.28
Rot. Bonds4

About 3-(4-nitrophenyl)propanoate

3-(4-nitrophenyl)propanoate (PubChem CID 6923582) has the molecular formula C9H8NO4- and a molecular weight of 194.17 g/mol. Its IUPAC name is 3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Name3-(4-nitrophenyl)propanoate
PubChem CID6923582
Molecular FormulaC9H8NO4-
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name3-(4-nitrophenyl)propanoate
SMILESO=C([O-])CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)/p-1
InChIKeyVZOPVJNBOQOLPN-UHFFFAOYSA-M
XLogP0.28
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 50.28
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'}

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Related Compounds

potassium 2-(4-nitrophenyl)acetate
CID 15261201
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
2-methylidene-4-(4-nitrophenyl)butanal
CID 173168276
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
CID 57357003
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
ethane;1-nitro-4-propylbenzene
CID 123575523
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)propanoate?
The IUPAC name of 3-(4-nitrophenyl)propanoate (CID 6923582) is 3-(4-nitrophenyl)propanoate.
What is the SMILES notation for 3-(4-nitrophenyl)propanoate?
The canonical SMILES for 3-(4-nitrophenyl)propanoate is O=C([O-])CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)propanoate?
The InChIKey is VZOPVJNBOQOLPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)/p-1.
What are the key properties of 3-(4-nitrophenyl)propanoate?
3-(4-nitrophenyl)propanoate has a molecular weight of 194.17 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 6923582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).