ethyl 4-nitrobenzoate

C9H9NO4 — CID 7457

IUPACethyl 4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
InChIKeyPHWSCBWNPZDYRI-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.77
Rot. Bonds3

About ethyl 4-nitrobenzoate

ethyl 4-nitrobenzoate (PubChem CID 7457) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is ethyl 4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-nitrobenzoate
PubChem CID7457
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Nameethyl 4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
InChIKeyPHWSCBWNPZDYRI-UHFFFAOYSA-N
XLogP1.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.77
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

Benzocaine
CID 2337
Butyl 4-aminobenzoate
CID 2482
4-Nitrobenzoic Acid
CID 6108
Risocaine
CID 7174
Isobutamben
CID 7176
Trimethylene glycol di-p-aminobenzoate
CID 93312
Methyl 4-aminobenzoate
CID 12082
Methyl 4-nitrobenzoate
CID 12083
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890
3-Methyl-4-nitrobenzoic acid
CID 18370
Ethyl 4-(dimethylamino)benzoate
CID 25127
4-Nitrophthalic acid anhydride
CID 230976

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitrobenzoate?
The IUPAC name of ethyl 4-nitrobenzoate (CID 7457) is ethyl 4-nitrobenzoate.
What is the SMILES notation for ethyl 4-nitrobenzoate?
The canonical SMILES for ethyl 4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-nitrobenzoate?
The InChIKey is PHWSCBWNPZDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-nitrobenzoate?
ethyl 4-nitrobenzoate has a molecular weight of 195.17 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitrobenzoate is sourced from PubChem (CID 7457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).