methyl 4-nitrobenzoate

C8H7NO4 — CID 12083

IUPACmethyl 4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
InChIKeyYOJAHJGBFDPSDI-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.38
Rot. Bonds2

About methyl 4-nitrobenzoate

methyl 4-nitrobenzoate (PubChem CID 12083) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is methyl 4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-nitrobenzoate
PubChem CID12083
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Namemethyl 4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
InChIKeyYOJAHJGBFDPSDI-UHFFFAOYSA-N
XLogP1.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-nitrobenzoate?
The IUPAC name of methyl 4-nitrobenzoate (CID 12083) is methyl 4-nitrobenzoate.
What is the SMILES notation for methyl 4-nitrobenzoate?
The canonical SMILES for methyl 4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-nitrobenzoate?
The InChIKey is YOJAHJGBFDPSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3.
What are the key properties of methyl 4-nitrobenzoate?
methyl 4-nitrobenzoate has a molecular weight of 181.15 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitrobenzoate is sourced from PubChem (CID 12083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).