4-(2-methoxyethylamino)-3-nitrobenzoic acid

C10H12N2O5 — CID 4738197

IUPAC4-(2-methoxyethylamino)-3-nitrobenzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-17-5-4-11-8-3-2-7(10(13)14)6-9(8)12(15)16/h2-3,6,11H,4-5H2,1H3,(H,13,14)
InChIKeyRSCXWQLDHNTXQJ-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.35
Rot. Bonds6

About 4-(2-methoxyethylamino)-3-nitrobenzoic acid

4-(2-methoxyethylamino)-3-nitrobenzoic acid (PubChem CID 4738197) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-nitrobenzoic acid
PubChem CID4738197
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name4-(2-methoxyethylamino)-3-nitrobenzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-17-5-4-11-8-3-2-7(10(13)14)6-9(8)12(15)16/h2-3,6,11H,4-5H2,1H3,(H,13,14)
InChIKeyRSCXWQLDHNTXQJ-UHFFFAOYSA-N
XLogP1.35
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-methoxyethylamino)-3-nitrobenzoic acid (CID 4738197) is 4-(2-methoxyethylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-methoxyethylamino)-3-nitrobenzoic acid is COCCNc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-3-nitrobenzoic acid?
The InChIKey is RSCXWQLDHNTXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-5-4-11-8-3-2-7(10(13)14)6-9(8)12(15)16/h2-3,6,11H,4-5H2,1H3,(H,13,14).
What are the key properties of 4-(2-methoxyethylamino)-3-nitrobenzoic acid?
4-(2-methoxyethylamino)-3-nitrobenzoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 4738197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).