4-(ethylamino)-5-nitrophthalic acid

C10H10N2O6 — CID 4244645

IUPAC4-(ethylamino)-5-nitrophthalic acid
SMILESCCNc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-2-11-7-3-5(9(13)14)6(10(15)16)4-8(7)12(17)18/h3-4,11H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyZPVGFVMSKGWNJO-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.42
Rot. Bonds5

About 4-(ethylamino)-5-nitrophthalic acid

4-(ethylamino)-5-nitrophthalic acid (PubChem CID 4244645) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is 4-(ethylamino)-5-nitrophthalic acid.

Molecular Properties

Compound Name4-(ethylamino)-5-nitrophthalic acid
PubChem CID4244645
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name4-(ethylamino)-5-nitrophthalic acid
SMILESCCNc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-2-11-7-3-5(9(13)14)6(10(15)16)4-8(7)12(17)18/h3-4,11H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyZPVGFVMSKGWNJO-UHFFFAOYSA-N
XLogP1.42
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.42
H-Bond Donors ≤ 53
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

4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
5-chloro-N-ethyl-4-methyl-2-nitroaniline
CID 174646786
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
2-hydrazinyl-5-nitroterephthalic acid
CID 163903740
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-5-nitrophthalic acid?
The IUPAC name of 4-(ethylamino)-5-nitrophthalic acid (CID 4244645) is 4-(ethylamino)-5-nitrophthalic acid.
What is the SMILES notation for 4-(ethylamino)-5-nitrophthalic acid?
The canonical SMILES for 4-(ethylamino)-5-nitrophthalic acid is CCNc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-5-nitrophthalic acid?
The InChIKey is ZPVGFVMSKGWNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-2-11-7-3-5(9(13)14)6(10(15)16)4-8(7)12(17)18/h3-4,11H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(ethylamino)-5-nitrophthalic acid?
4-(ethylamino)-5-nitrophthalic acid has a molecular weight of 254.20 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-5-nitrophthalic acid is sourced from PubChem (CID 4244645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).