5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid

C14H14N2O5 — CID 61421164

IUPAC5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid
SMILESCCN(Cc1ccco1)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H14N2O5/c1-2-15(9-11-4-3-7-21-11)10-5-6-13(16(19)20)12(8-10)14(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyHCTYXBBOXAQAIL-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.91
Rot. Bonds6

About 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid

5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid (PubChem CID 61421164) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid
PubChem CID61421164
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid
SMILESCCN(Cc1ccco1)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H14N2O5/c1-2-15(9-11-4-3-7-21-11)10-5-6-13(16(19)20)12(8-10)14(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyHCTYXBBOXAQAIL-UHFFFAOYSA-N
XLogP2.91
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.91
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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Related Compounds

6-[ethyl(furan-2-ylmethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81442388
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
2-N-ethyl-2-N-(furan-2-ylmethyl)-3-nitropyridine-2,6-diamine
CID 80796190
5-amino-2-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carboxylic acid
CID 114090156
methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
CID 78842406
3-[ethyl(furan-2-ylmethyl)amino]pyridazine-4-carboxylic acid
CID 80516869
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
N-benzyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
CID 18830831

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid (CID 61421164) is 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid is CCN(Cc1ccco1)c1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid?
The InChIKey is HCTYXBBOXAQAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-15(9-11-4-3-7-21-11)10-5-6-13(16(19)20)12(8-10)14(17)18/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid?
5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid has a molecular weight of 290.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 61421164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).