4-(Diethylamino)-3-nitrobenzoic acid

C11H14N2O4 — CID 2833647

IUPAC4-(diethylamino)-3-nitrobenzoic acid
SMILESCCN(CC)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-12(4-2)9-6-5-8(11(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyVOFUNOGTXBURFB-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.10
Rot. Bonds4

About 4-(Diethylamino)-3-nitrobenzoic acid

4-(Diethylamino)-3-nitrobenzoic acid (PubChem CID 2833647) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(diethylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(Diethylamino)-3-nitrobenzoic acid
PubChem CID2833647
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(diethylamino)-3-nitrobenzoic acid
SMILESCCN(CC)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-12(4-2)9-6-5-8(11(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyVOFUNOGTXBURFB-UHFFFAOYSA-N
XLogP2.10
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity286

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(Diethylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(Diethylamino)-3-nitrobenzoic acid (CID 2833647) is 4-(diethylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(Diethylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(Diethylamino)-3-nitrobenzoic acid is CCN(CC)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-(Diethylamino)-3-nitrobenzoic acid?
The InChIKey is VOFUNOGTXBURFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-12(4-2)9-6-5-8(11(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(Diethylamino)-3-nitrobenzoic acid?
4-(Diethylamino)-3-nitrobenzoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(Diethylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 2833647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).